GENERAL INFO

Title: orysastrobin_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233657
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H25N5O5
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: -1351.05041645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6197 -1.2467 1.6720 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7981 -146.1346 -156.2659 4.5475 3.1232 -3.9717

JOB |

Energies

Energy Value Units
SCF Done: -1351.05041645 Eh
Zero-point correction 0.424410 Eh
Thermal correction to Energy 0.455777 Eh
Thermal correction to Enthalpy 0.456721 Eh
Thermal correction to Gibbs Free Energy 0.358958 Eh
Sum of electronic and zero-point Energies -1350.626006 Eh
Sum of electronic and thermal Energies -1350.594640 Eh
Sum of electronic and thermal Enthalpies -1350.593696 Eh
Sum of electronic and thermal Free Energies -1350.691459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6197 -1.2467 1.6720 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7981 -146.1346 -156.2659 4.5475 3.1232 -3.9717

JOB |

Energies

Energy Value Units
SCF Done: -1351.05041645 Eh

Energy Value Units
HF -1351.0504164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6197 -1.2467 1.6720 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7981 -146.1345 -156.2659 4.5475 3.1232 -3.9717

JOB |

Energies

Energy Value Units
SCF Done: -1351.05041645 Eh

Energy Value Units
HF -1351.0504164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6197 -1.2467 1.6720 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7981 -146.1346 -156.2659 4.5475 3.1232 -3.9717

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.14285530 Eh

Energy Value Units
HF -1351.1428553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6082 -1.1594 1.6013 3.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3048 -146.4699 -156.3622 3.9440 3.2428 -3.8339

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