GENERAL INFO

Title: 000165267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12
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: -425.778647118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1895 0.3728 0.0000 1.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6413 -58.4215 -69.6838 -0.6096 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -425.778647051 Eh
Zero-point correction 0.192483 Eh
Thermal correction to Energy 0.202520 Eh
Thermal correction to Enthalpy 0.203464 Eh
Thermal correction to Gibbs Free Energy 0.157509 Eh
Sum of electronic and zero-point Energies -425.586164 Eh
Sum of electronic and thermal Energies -425.576128 Eh
Sum of electronic and thermal Enthalpies -425.575183 Eh
Sum of electronic and thermal Free Energies -425.621138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1896 -0.3723 0.0000 1.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8827 -58.4127 -69.6838 0.5871 -0.0002 0.0005

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