GENERAL INFO

Title: 000070099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47380
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: -310.261578558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5506 -47.9590 -49.6569 -2.8692 0.0245 -0.0151

JOB |

Energies

Energy Value Units
SCF Done: -310.261575022 Eh
Zero-point correction 0.147846 Eh
Thermal correction to Energy 0.157672 Eh
Thermal correction to Enthalpy 0.158616 Eh
Thermal correction to Gibbs Free Energy 0.112355 Eh
Sum of electronic and zero-point Energies -310.113729 Eh
Sum of electronic and thermal Energies -310.103903 Eh
Sum of electronic and thermal Enthalpies -310.102959 Eh
Sum of electronic and thermal Free Energies -310.149220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5243 -47.9852 -49.6571 -2.8811 -0.0020 0.0012

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