GENERAL INFO

Title: 000089730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57854
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: -425.774623722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2756 0.6768 -0.0621 0.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2466 -59.1932 -69.6699 1.4953 0.1252 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -425.774658336 Eh
Zero-point correction 0.191941 Eh
Thermal correction to Energy 0.202237 Eh
Thermal correction to Enthalpy 0.203181 Eh
Thermal correction to Gibbs Free Energy 0.155537 Eh
Sum of electronic and zero-point Energies -425.582717 Eh
Sum of electronic and thermal Energies -425.572421 Eh
Sum of electronic and thermal Enthalpies -425.571477 Eh
Sum of electronic and thermal Free Energies -425.619121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3246 0.6547 0.0615 0.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0067 -59.4719 -69.6698 -1.4204 0.1362 -0.0177

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