GENERAL INFO

Title: 000008418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10
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: -538.767357662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7567 -68.9845 -88.8268 0.0000 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.767357663 Eh
Zero-point correction 0.191050 Eh
Thermal correction to Energy 0.200626 Eh
Thermal correction to Enthalpy 0.201570 Eh
Thermal correction to Gibbs Free Energy 0.156184 Eh
Sum of electronic and zero-point Energies -538.576307 Eh
Sum of electronic and thermal Energies -538.566732 Eh
Sum of electronic and thermal Enthalpies -538.565787 Eh
Sum of electronic and thermal Free Energies -538.611174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7567 -68.9845 -88.8268 0.0000 -0.0001 0.0000

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