GENERAL INFO

Title: 000037477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25468
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: -501.905156481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8195 -0.5822 -0.0877 1.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2895 -68.4846 -81.0574 -0.8230 -1.4505 0.6286

JOB |

Energies

Energy Value Units
SCF Done: -501.905139199 Eh
Zero-point correction 0.207014 Eh
Thermal correction to Energy 0.216971 Eh
Thermal correction to Enthalpy 0.217915 Eh
Thermal correction to Gibbs Free Energy 0.171474 Eh
Sum of electronic and zero-point Energies -501.698125 Eh
Sum of electronic and thermal Energies -501.688168 Eh
Sum of electronic and thermal Enthalpies -501.687224 Eh
Sum of electronic and thermal Free Energies -501.733665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8694 -0.5030 -0.0973 1.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3311 -68.6637 -81.0123 -0.7239 -1.6962 0.4270

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