GENERAL INFO

Title: imazapic_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431263
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N3O3
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: -933.999528572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5154 0.9087 1.2295 4.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2385 -125.4077 -121.9187 -15.2138 3.5195 6.6364

JOB |

Energies

Energy Value Units
SCF Done: -933.999528572 Eh
Zero-point correction 0.297864 Eh
Thermal correction to Energy 0.317548 Eh
Thermal correction to Enthalpy 0.318492 Eh
Thermal correction to Gibbs Free Energy 0.249044 Eh
Sum of electronic and zero-point Energies -933.701664 Eh
Sum of electronic and thermal Energies -933.681980 Eh
Sum of electronic and thermal Enthalpies -933.681036 Eh
Sum of electronic and thermal Free Energies -933.750484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5154 0.9087 1.2295 4.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2385 -125.4077 -121.9187 -15.2138 3.5195 6.6364

JOB |

Energies

Energy Value Units
SCF Done: -933.999528572 Eh

Energy Value Units
HF -933.9995286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5154 0.9087 1.2295 4.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2385 -125.4077 -121.9187 -15.2138 3.5195 6.6364

JOB |

Energies

Energy Value Units
SCF Done: -933.999528572 Eh

Energy Value Units
HF -933.9995286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5154 0.9087 1.2295 4.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2385 -125.4077 -121.9187 -15.2138 3.5195 6.6364

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -934.062334830 Eh

Energy Value Units
HF -934.0623348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4674 0.8326 1.2435 4.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4182 -125.2740 -121.4338 -15.0770 3.4601 6.5634

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