GENERAL INFO

Title: 000144143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10
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: -424.429784267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8500 0.0317 -0.0023 0.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7030 -60.2596 -63.8329 -0.0031 -0.0207 -0.1953

JOB |

Energies

Energy Value Units
SCF Done: -424.429851204 Eh
Zero-point correction 0.170509 Eh
Thermal correction to Energy 0.178066 Eh
Thermal correction to Enthalpy 0.179010 Eh
Thermal correction to Gibbs Free Energy 0.138188 Eh
Sum of electronic and zero-point Energies -424.259342 Eh
Sum of electronic and thermal Energies -424.251785 Eh
Sum of electronic and thermal Enthalpies -424.250841 Eh
Sum of electronic and thermal Free Energies -424.291663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8509 0.0125 -0.0017 0.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6804 -60.2518 -63.8429 -0.0444 0.0171 0.0051

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