GENERAL INFO

Title: 000013036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10329
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: -426.957166145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3522 -0.1345 -0.0199 0.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1291 -61.1013 -70.7301 0.3297 -0.5646 -2.0447

JOB |

Energies

Energy Value Units
SCF Done: -426.957174293 Eh
Zero-point correction 0.212914 Eh
Thermal correction to Energy 0.223783 Eh
Thermal correction to Enthalpy 0.224727 Eh
Thermal correction to Gibbs Free Energy 0.177090 Eh
Sum of electronic and zero-point Energies -426.744261 Eh
Sum of electronic and thermal Energies -426.733391 Eh
Sum of electronic and thermal Enthalpies -426.732447 Eh
Sum of electronic and thermal Free Energies -426.780085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3627 0.0995 0.0324 0.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1946 -60.7612 -71.0046 -0.3402 0.4503 -1.2511

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