GENERAL INFO

Title: 000136590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69478
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: -271.088459859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 0.0000 0.0001 1.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6706 -37.9308 -44.8329 0.0000 -0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -271.088459858 Eh
Zero-point correction 0.124584 Eh
Thermal correction to Energy 0.130535 Eh
Thermal correction to Enthalpy 0.131479 Eh
Thermal correction to Gibbs Free Energy 0.095190 Eh
Sum of electronic and zero-point Energies -270.963876 Eh
Sum of electronic and thermal Energies -270.957925 Eh
Sum of electronic and thermal Enthalpies -270.956980 Eh
Sum of electronic and thermal Free Energies -270.993270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2652 0.0000 0.0001 1.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8345 -37.9308 -44.8329 0.0000 0.0001 -0.0010

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