GENERAL INFO

Title: 000074573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42041
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: -425.700372012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1346 -0.6766 0.3441 0.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7695 -58.2825 -68.9001 0.1886 -1.0483 0.5332

JOB |

Energies

Energy Value Units
SCF Done: -425.700374968 Eh
Zero-point correction 0.191311 Eh
Thermal correction to Energy 0.202015 Eh
Thermal correction to Enthalpy 0.202959 Eh
Thermal correction to Gibbs Free Energy 0.153458 Eh
Sum of electronic and zero-point Energies -425.509064 Eh
Sum of electronic and thermal Energies -425.498360 Eh
Sum of electronic and thermal Enthalpies -425.497416 Eh
Sum of electronic and thermal Free Energies -425.546917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1354 -0.6662 0.3636 0.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7602 -58.2962 -68.9319 0.1736 -1.0566 0.2394

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