GENERAL INFO

Title: 000008473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8
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: -271.080668023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0504 0.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9845 -38.1451 -42.4861 0.0004 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -271.080668025 Eh
Zero-point correction 0.125965 Eh
Thermal correction to Energy 0.130951 Eh
Thermal correction to Enthalpy 0.131895 Eh
Thermal correction to Gibbs Free Energy 0.097766 Eh
Sum of electronic and zero-point Energies -270.954703 Eh
Sum of electronic and thermal Energies -270.949717 Eh
Sum of electronic and thermal Enthalpies -270.948773 Eh
Sum of electronic and thermal Free Energies -270.982902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0504 0.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9845 -38.1451 -42.4900 0.0001 -0.0001 0.0004

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