GENERAL INFO

Title: 000143948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77557
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: -310.250407966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0171 -0.0006 -0.0001 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8526 -49.1102 -45.0995 -0.0027 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -310.250407967 Eh
Zero-point correction 0.149248 Eh
Thermal correction to Energy 0.157702 Eh
Thermal correction to Enthalpy 0.158646 Eh
Thermal correction to Gibbs Free Energy 0.116748 Eh
Sum of electronic and zero-point Energies -310.101160 Eh
Sum of electronic and thermal Energies -310.092706 Eh
Sum of electronic and thermal Enthalpies -310.091762 Eh
Sum of electronic and thermal Free Energies -310.133660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0171 0.0008 -0.0001 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5993 -49.1102 -45.0995 -0.0008 0.0000 -0.0001

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