GENERAL INFO

Title: 000163936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -692.175866716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7018 0.0389 0.0037 0.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8030 -87.2585 -113.1527 -0.6411 0.0574 0.4609

JOB |

Energies

Energy Value Units
SCF Done: -692.175867755 Eh
Zero-point correction 0.235793 Eh
Thermal correction to Energy 0.248722 Eh
Thermal correction to Enthalpy 0.249666 Eh
Thermal correction to Gibbs Free Energy 0.196472 Eh
Sum of electronic and zero-point Energies -691.940075 Eh
Sum of electronic and thermal Energies -691.927146 Eh
Sum of electronic and thermal Enthalpies -691.926202 Eh
Sum of electronic and thermal Free Energies -691.979395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7023 -0.0288 0.0007 0.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7511 -87.2311 -113.1612 -0.6069 0.0016 -0.0043

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