GENERAL INFO

Title: 000137063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18
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: -1000.23065174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 0.2334 0.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3609 -150.1812 -139.1512 -6.3478 -0.0078 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1000.23068279 Eh
Zero-point correction 0.350494 Eh
Thermal correction to Energy 0.369159 Eh
Thermal correction to Enthalpy 0.370104 Eh
Thermal correction to Gibbs Free Energy 0.303178 Eh
Sum of electronic and zero-point Energies -999.880189 Eh
Sum of electronic and thermal Energies -999.861523 Eh
Sum of electronic and thermal Enthalpies -999.860579 Eh
Sum of electronic and thermal Free Energies -999.927505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.2331 0.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3982 -149.1416 -139.1446 7.5265 0.0000 0.0018

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