GENERAL INFO

Title: /geo_opt 3a_core_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311893
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C12H8
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: -461.913665695 Eh

Spin

S^2

S**2 before annihilation = 2.0171

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 -0.0984 -0.0000 0.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1470 -61.0818 -76.5298 0.1393 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -461.913665695 Eh
Zero-point correction 0.156553 Eh
Thermal correction to Energy 0.164767 Eh
Thermal correction to Enthalpy 0.165711 Eh
Thermal correction to Gibbs Free Energy 0.122443 Eh
Sum of electronic and zero-point Energies -461.757113 Eh
Sum of electronic and thermal Energies -461.748899 Eh
Sum of electronic and thermal Enthalpies -461.747955 Eh
Sum of electronic and thermal Free Energies -461.791223 Eh

Spin

S^2

S**2 before annihilation = 2.0171

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 -0.0984 -0.0000 0.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1470 -61.0818 -76.5298 0.1393 0.0000 -0.0000

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