GENERAL INFO

Title: 000078962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -272.320195049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1226 -0.0001 0.0000 0.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6845 -42.9348 -42.9299 0.0004 0.0009 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -272.320194309 Eh
Zero-point correction 0.150475 Eh
Thermal correction to Energy 0.155476 Eh
Thermal correction to Enthalpy 0.156420 Eh
Thermal correction to Gibbs Free Energy 0.122218 Eh
Sum of electronic and zero-point Energies -272.169719 Eh
Sum of electronic and thermal Energies -272.164719 Eh
Sum of electronic and thermal Enthalpies -272.163775 Eh
Sum of electronic and thermal Free Energies -272.197976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1226 0.0000 0.0001 0.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6899 -42.9296 -42.9352 0.0014 0.0000 -0.0008

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