GENERAL INFO

Title: /geo_opt 3e_core_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311877
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C13H7N
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.152976135 Eh

Spin

S^2

S**2 before annihilation = 2.0191

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5218 0.7562 0.0000 5.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8297 -68.6905 -85.6973 3.4601 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.152976135 Eh
Zero-point correction 0.155143 Eh
Thermal correction to Energy 0.165191 Eh
Thermal correction to Enthalpy 0.166136 Eh
Thermal correction to Gibbs Free Energy 0.118357 Eh
Sum of electronic and zero-point Energies -553.997833 Eh
Sum of electronic and thermal Energies -553.987785 Eh
Sum of electronic and thermal Enthalpies -553.986841 Eh
Sum of electronic and thermal Free Energies -554.034619 Eh

Spin

S^2

S**2 before annihilation = 2.0191

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5218 0.7562 0.0000 5.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8297 -68.6905 -85.6973 3.4601 -0.0000 0.0000

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