GENERAL INFO

Title: 000225027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18
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: -962.177306726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1253 0.2609 -0.3710 0.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0048 -125.5714 -147.3553 0.6405 -0.2175 0.2424

JOB |

Energies

Energy Value Units
SCF Done: -962.177270635 Eh
Zero-point correction 0.343936 Eh
Thermal correction to Energy 0.362873 Eh
Thermal correction to Enthalpy 0.363817 Eh
Thermal correction to Gibbs Free Energy 0.296485 Eh
Sum of electronic and zero-point Energies -961.833335 Eh
Sum of electronic and thermal Energies -961.814398 Eh
Sum of electronic and thermal Enthalpies -961.813454 Eh
Sum of electronic and thermal Free Energies -961.880786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1411 0.2543 0.3701 0.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0620 -125.5443 -147.3708 -0.2317 -0.1915 -0.3502

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