GENERAL INFO

Title: 000007580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4284
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: -501.885253385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0000 -0.0828 0.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4320 -66.5733 -78.4551 0.0043 -0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -501.885253387 Eh
Zero-point correction 0.206082 Eh
Thermal correction to Energy 0.215712 Eh
Thermal correction to Enthalpy 0.216656 Eh
Thermal correction to Gibbs Free Energy 0.169834 Eh
Sum of electronic and zero-point Energies -501.679172 Eh
Sum of electronic and thermal Energies -501.669541 Eh
Sum of electronic and thermal Enthalpies -501.668597 Eh
Sum of electronic and thermal Free Energies -501.715419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0000 0.0828 0.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4320 -66.5733 -78.4561 -0.0047 0.0024 0.0000

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