GENERAL INFO

Title: pefurazoate_CONF838_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432047
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H23N3O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.26262510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6868 -1.6793 4.3742 5.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1517 -167.5477 -152.8296 -8.6127 1.1456 -5.0036

JOB |

Energies

Energy Value Units
SCF Done: -1165.26262510 Eh
Zero-point correction 0.394649 Eh
Thermal correction to Energy 0.419321 Eh
Thermal correction to Enthalpy 0.420265 Eh
Thermal correction to Gibbs Free Energy 0.336605 Eh
Sum of electronic and zero-point Energies -1164.867977 Eh
Sum of electronic and thermal Energies -1164.843304 Eh
Sum of electronic and thermal Enthalpies -1164.842360 Eh
Sum of electronic and thermal Free Energies -1164.926020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6868 -1.6793 4.3742 5.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1517 -167.5477 -152.8296 -8.6127 1.1456 -5.0036

JOB |

Energies

Energy Value Units
SCF Done: -1165.26262510 Eh

Energy Value Units
HF -1165.2626251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6868 -1.6793 4.3742 5.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1517 -167.5478 -152.8296 -8.6127 1.1456 -5.0036

JOB |

Energies

Energy Value Units
SCF Done: -1165.26262510 Eh

Energy Value Units
HF -1165.2626251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6868 -1.6793 4.3742 5.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1517 -167.5478 -152.8296 -8.6127 1.1456 -5.0036

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1165.34335476 Eh

Energy Value Units
HF -1165.3433548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6001 -1.5708 4.2873 5.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4025 -167.1074 -152.4320 -8.3608 1.1453 -4.9763

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