GENERAL INFO

Title: 000138809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71785
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: -426.949367297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 0.4714 -0.1303 0.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1900 -61.5682 -71.4024 2.1131 -3.2764 0.8769

JOB |

Energies

Energy Value Units
SCF Done: -426.949361809 Eh
Zero-point correction 0.214388 Eh
Thermal correction to Energy 0.225544 Eh
Thermal correction to Enthalpy 0.226488 Eh
Thermal correction to Gibbs Free Energy 0.174631 Eh
Sum of electronic and zero-point Energies -426.734974 Eh
Sum of electronic and thermal Energies -426.723818 Eh
Sum of electronic and thermal Enthalpies -426.722873 Eh
Sum of electronic and thermal Free Energies -426.774730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 -0.4732 0.1215 0.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0881 -61.6677 -71.4357 -2.1233 3.1336 1.1127

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