GENERAL INFO

Title: /geo_opt 3a_core_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311894
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C12H8
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -461.951161541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1324 0.2074 -0.0000 0.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4025 -59.2889 -76.3212 0.8050 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -461.951161541 Eh
Zero-point correction 0.158955 Eh
Thermal correction to Energy 0.167050 Eh
Thermal correction to Enthalpy 0.167994 Eh
Thermal correction to Gibbs Free Energy 0.125868 Eh
Sum of electronic and zero-point Energies -461.792207 Eh
Sum of electronic and thermal Energies -461.784111 Eh
Sum of electronic and thermal Enthalpies -461.783167 Eh
Sum of electronic and thermal Free Energies -461.825293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1324 0.2074 -0.0000 0.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4025 -59.2889 -76.3212 0.8050 0.0000 -0.0000

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