GENERAL INFO

Title: 000142710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76160
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: -426.936548690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2569 -0.1005 -0.1682 0.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8549 -68.6805 -64.6813 -0.2282 -0.5059 -3.6239

JOB |

Energies

Energy Value Units
SCF Done: -426.936568945 Eh
Zero-point correction 0.215317 Eh
Thermal correction to Energy 0.225787 Eh
Thermal correction to Enthalpy 0.226731 Eh
Thermal correction to Gibbs Free Energy 0.179073 Eh
Sum of electronic and zero-point Energies -426.721252 Eh
Sum of electronic and thermal Energies -426.710782 Eh
Sum of electronic and thermal Enthalpies -426.709838 Eh
Sum of electronic and thermal Free Energies -426.757496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2608 0.0930 -0.1663 0.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8950 -68.7858 -64.5929 0.0480 0.3466 3.5939

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