GENERAL INFO

Title: 000145383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -310.291669986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 0.0000 0.0000 0.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5770 -43.6248 -51.3576 0.0000 -0.0017 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -310.291669986 Eh
Zero-point correction 0.153387 Eh
Thermal correction to Energy 0.160045 Eh
Thermal correction to Enthalpy 0.160989 Eh
Thermal correction to Gibbs Free Energy 0.122864 Eh
Sum of electronic and zero-point Energies -310.138283 Eh
Sum of electronic and thermal Energies -310.131625 Eh
Sum of electronic and thermal Enthalpies -310.130681 Eh
Sum of electronic and thermal Free Energies -310.168806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 0.0000 -0.0002 0.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5867 -43.6248 -51.3576 0.0000 -0.0002 0.0000

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