GENERAL INFO

Title: 000103591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83600
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: -271.062484951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6367 0.2614 -0.0001 0.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8538 -37.3831 -46.5525 0.4278 -0.0001 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -271.062486570 Eh
Zero-point correction 0.122556 Eh
Thermal correction to Energy 0.129459 Eh
Thermal correction to Enthalpy 0.130403 Eh
Thermal correction to Gibbs Free Energy 0.091787 Eh
Sum of electronic and zero-point Energies -270.939930 Eh
Sum of electronic and thermal Energies -270.933028 Eh
Sum of electronic and thermal Enthalpies -270.932083 Eh
Sum of electronic and thermal Free Energies -270.970700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6393 0.2550 -0.0001 0.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7844 -37.4055 -46.5525 0.4374 -0.0001 0.0014

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