GENERAL INFO

Title: 000028231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14
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: -426.983059524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2756 -0.1988 0.0804 0.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1572 -62.7203 -69.2851 -0.6520 -0.2583 -1.4968

JOB |

Energies

Energy Value Units
SCF Done: -426.983066413 Eh
Zero-point correction 0.216041 Eh
Thermal correction to Energy 0.226467 Eh
Thermal correction to Enthalpy 0.227412 Eh
Thermal correction to Gibbs Free Energy 0.179829 Eh
Sum of electronic and zero-point Energies -426.767026 Eh
Sum of electronic and thermal Energies -426.756599 Eh
Sum of electronic and thermal Enthalpies -426.755655 Eh
Sum of electronic and thermal Free Energies -426.803238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2714 -0.2035 -0.0832 0.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1546 -62.7921 -69.2538 0.6489 -0.2510 1.5568

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