GENERAL INFO

Title: 000140957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -501.881765838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7043 0.1102 -0.0624 0.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6082 -68.0692 -82.5543 0.4532 -0.4744 3.0379

JOB |

Energies

Energy Value Units
SCF Done: -501.881717362 Eh
Zero-point correction 0.204871 Eh
Thermal correction to Energy 0.215869 Eh
Thermal correction to Enthalpy 0.216813 Eh
Thermal correction to Gibbs Free Energy 0.167997 Eh
Sum of electronic and zero-point Energies -501.676846 Eh
Sum of electronic and thermal Energies -501.665848 Eh
Sum of electronic and thermal Enthalpies -501.664904 Eh
Sum of electronic and thermal Free Energies -501.713721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7021 -0.1254 0.0590 0.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7450 -67.5124 -83.1137 -0.4464 0.0615 1.0445

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