GENERAL INFO

Title: 000137117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71251
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: -501.908670987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1191 0.0000 -0.0607 1.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8756 -68.4444 -81.0584 0.0000 -0.5686 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -501.908670906 Eh
Zero-point correction 0.207914 Eh
Thermal correction to Energy 0.217498 Eh
Thermal correction to Enthalpy 0.218442 Eh
Thermal correction to Gibbs Free Energy 0.173165 Eh
Sum of electronic and zero-point Energies -501.700757 Eh
Sum of electronic and thermal Energies -501.691173 Eh
Sum of electronic and thermal Enthalpies -501.690229 Eh
Sum of electronic and thermal Free Energies -501.735506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1190 0.0000 -0.0622 1.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0697 -68.4444 -81.0568 0.0000 0.5827 0.0000

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