GENERAL INFO

Title: 000142834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76069
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: -272.267743742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 -0.1285 0.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7870 -42.7860 -42.8209 0.0009 0.0014 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -272.267728415 Eh
Zero-point correction 0.149048 Eh
Thermal correction to Energy 0.154369 Eh
Thermal correction to Enthalpy 0.155314 Eh
Thermal correction to Gibbs Free Energy 0.120456 Eh
Sum of electronic and zero-point Energies -272.118681 Eh
Sum of electronic and thermal Energies -272.113359 Eh
Sum of electronic and thermal Enthalpies -272.112415 Eh
Sum of electronic and thermal Free Energies -272.147272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.1285 0.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7862 -42.7872 -42.8168 0.0010 0.0012 -0.0013

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