GENERAL INFO

Title: 000141173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73568
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: -425.767483947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2928 -0.8062 -0.1364 0.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6771 -60.0579 -70.0294 -1.2181 -0.5322 0.6194

JOB |

Energies

Energy Value Units
SCF Done: -425.767469249 Eh
Zero-point correction 0.195130 Eh
Thermal correction to Energy 0.204054 Eh
Thermal correction to Enthalpy 0.204998 Eh
Thermal correction to Gibbs Free Energy 0.161241 Eh
Sum of electronic and zero-point Energies -425.572339 Eh
Sum of electronic and thermal Energies -425.563416 Eh
Sum of electronic and thermal Enthalpies -425.562471 Eh
Sum of electronic and thermal Free Energies -425.606228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3142 -0.7993 0.1295 0.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6603 -60.1536 -70.0384 1.1418 -0.5277 -0.5173

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