GENERAL INFO

Title: 000183245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113461
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: -538.749983140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -0.1420 0.0119 0.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7871 -68.7155 -88.6848 0.0651 0.4764 -1.6911

JOB |

Energies

Energy Value Units
SCF Done: -538.749991577 Eh
Zero-point correction 0.189881 Eh
Thermal correction to Energy 0.199860 Eh
Thermal correction to Enthalpy 0.200804 Eh
Thermal correction to Gibbs Free Energy 0.154593 Eh
Sum of electronic and zero-point Energies -538.560111 Eh
Sum of electronic and thermal Energies -538.550132 Eh
Sum of electronic and thermal Enthalpies -538.549188 Eh
Sum of electronic and thermal Free Energies -538.595399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1430 0.0005 0.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7779 -68.5446 -88.8395 0.0000 0.0001 0.0020

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