GENERAL INFO

Title: 000041747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27206
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: -426.978987787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8328 -0.1104 0.0255 0.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2831 -62.3750 -69.7417 0.2436 -0.2030 0.3637

JOB |

Energies

Energy Value Units
SCF Done: -426.978986199 Eh
Zero-point correction 0.216884 Eh
Thermal correction to Energy 0.226765 Eh
Thermal correction to Enthalpy 0.227709 Eh
Thermal correction to Gibbs Free Energy 0.181711 Eh
Sum of electronic and zero-point Energies -426.762103 Eh
Sum of electronic and thermal Energies -426.752222 Eh
Sum of electronic and thermal Enthalpies -426.751277 Eh
Sum of electronic and thermal Free Energies -426.797276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8313 0.1201 0.0281 0.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5519 -62.3663 -69.7419 0.2209 0.2202 -0.3464

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