GENERAL INFO

Title: 000077981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8
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: -499.329632630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4952 -0.0007 -0.0003 0.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1590 -68.9306 -79.0098 -0.0036 -0.0025 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -499.329632630 Eh
Zero-point correction 0.154876 Eh
Thermal correction to Energy 0.167412 Eh
Thermal correction to Enthalpy 0.168356 Eh
Thermal correction to Gibbs Free Energy 0.114067 Eh
Sum of electronic and zero-point Energies -499.174756 Eh
Sum of electronic and thermal Energies -499.162221 Eh
Sum of electronic and thermal Enthalpies -499.161277 Eh
Sum of electronic and thermal Free Energies -499.215566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4952 0.0007 -0.0003 0.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1788 -68.9306 -79.0098 -0.0040 0.0025 0.0008

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