GENERAL INFO

Title: 000140994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73705
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: -425.692473058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4067 -0.2496 0.3952 1.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2517 -64.5080 -62.2443 0.6591 -1.2754 -2.0679

JOB |

Energies

Energy Value Units
SCF Done: -425.692455794 Eh
Zero-point correction 0.190351 Eh
Thermal correction to Energy 0.201405 Eh
Thermal correction to Enthalpy 0.202349 Eh
Thermal correction to Gibbs Free Energy 0.152896 Eh
Sum of electronic and zero-point Energies -425.502105 Eh
Sum of electronic and thermal Energies -425.491051 Eh
Sum of electronic and thermal Enthalpies -425.490107 Eh
Sum of electronic and thermal Free Energies -425.539560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4311 0.0013 0.3874 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2536 -65.7240 -61.1969 -0.0781 -1.2772 0.2062

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