GENERAL INFO

Title: 000015514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11749
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: -426.986304549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3857 -0.2646 -0.0476 0.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9540 -62.2108 -69.4503 -0.4520 -0.1032 -0.3624

JOB |

Energies

Energy Value Units
SCF Done: -426.986291692 Eh
Zero-point correction 0.217277 Eh
Thermal correction to Energy 0.227267 Eh
Thermal correction to Enthalpy 0.228212 Eh
Thermal correction to Gibbs Free Energy 0.181282 Eh
Sum of electronic and zero-point Energies -426.769015 Eh
Sum of electronic and thermal Energies -426.759024 Eh
Sum of electronic and thermal Enthalpies -426.758080 Eh
Sum of electronic and thermal Free Energies -426.805009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3808 -0.2715 0.0478 0.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9686 -62.2394 -69.4523 0.4503 -0.1138 0.3374

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