GENERAL INFO

Title: imazaquin_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431242
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17N3O3
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: -1048.35420679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3148 1.0964 1.1908 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1949 -142.9971 -139.3317 12.5099 -0.8423 6.7038

JOB |

Energies

Energy Value Units
SCF Done: -1048.35420679 Eh
Zero-point correction 0.317148 Eh
Thermal correction to Energy 0.337581 Eh
Thermal correction to Enthalpy 0.338525 Eh
Thermal correction to Gibbs Free Energy 0.267848 Eh
Sum of electronic and zero-point Energies -1048.037059 Eh
Sum of electronic and thermal Energies -1048.016626 Eh
Sum of electronic and thermal Enthalpies -1048.015681 Eh
Sum of electronic and thermal Free Energies -1048.086359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3148 1.0964 1.1908 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1950 -142.9971 -139.3317 12.5099 -0.8423 6.7038

JOB |

Energies

Energy Value Units
SCF Done: -1048.35420679 Eh

Energy Value Units
HF -1048.3542068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3148 1.0964 1.1908 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1949 -142.9971 -139.3317 12.5099 -0.8423 6.7038

JOB |

Energies

Energy Value Units
SCF Done: -1048.35420679 Eh

Energy Value Units
HF -1048.3542068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3148 1.0964 1.1908 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1949 -142.9971 -139.3317 12.5099 -0.8423 6.7038

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.42546178 Eh

Energy Value Units
HF -1048.4254618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2657 1.0242 1.1993 4.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5349 -142.9465 -138.7375 12.3582 -0.7966 6.6291

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