GENERAL INFO

Title: 000067467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16
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: -999.072182453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.0291 0.0002 0.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7040 -126.2146 -161.6591 -0.2091 -0.0003 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -999.072182561 Eh
Zero-point correction 0.330037 Eh
Thermal correction to Energy 0.347831 Eh
Thermal correction to Enthalpy 0.348775 Eh
Thermal correction to Gibbs Free Energy 0.284356 Eh
Sum of electronic and zero-point Energies -998.742146 Eh
Sum of electronic and thermal Energies -998.724352 Eh
Sum of electronic and thermal Enthalpies -998.723408 Eh
Sum of electronic and thermal Free Energies -998.787826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0091 -0.0291 0.0002 0.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7038 -126.2151 -161.6590 -0.2078 0.0003 0.0014

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