GENERAL INFO

Title: 000142461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76367
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: -538.680653690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4466 0.0000 0.0000 1.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2934 -71.3401 -86.4072 -0.0001 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.680653689 Eh
Zero-point correction 0.190253 Eh
Thermal correction to Energy 0.199409 Eh
Thermal correction to Enthalpy 0.200353 Eh
Thermal correction to Gibbs Free Energy 0.156194 Eh
Sum of electronic and zero-point Energies -538.490401 Eh
Sum of electronic and thermal Energies -538.481245 Eh
Sum of electronic and thermal Enthalpies -538.480301 Eh
Sum of electronic and thermal Free Energies -538.524460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4467 0.0000 0.0000 1.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3908 -71.3401 -86.4072 0.0000 0.0002 0.0001

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