GENERAL INFO

Title: 000142853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76055
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: -272.258305340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5465 -0.4117 0.0809 0.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4476 -42.4097 -42.6622 1.7711 -1.4819 -0.6426

JOB |

Energies

Energy Value Units
SCF Done: -272.258317106 Eh
Zero-point correction 0.143992 Eh
Thermal correction to Energy 0.152126 Eh
Thermal correction to Enthalpy 0.153070 Eh
Thermal correction to Gibbs Free Energy 0.111311 Eh
Sum of electronic and zero-point Energies -272.114325 Eh
Sum of electronic and thermal Energies -272.106191 Eh
Sum of electronic and thermal Enthalpies -272.105247 Eh
Sum of electronic and thermal Free Energies -272.147006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4811 0.4930 0.0032 0.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9040 -41.7282 -42.9742 -1.9762 1.1192 -0.6516

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