GENERAL INFO

Title: 000018299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 O 2
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: -917.426511207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2951 1.0052 -0.0003 1.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9346 -135.1758 -129.7612 -23.2579 0.0005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -917.426516547 Eh
Zero-point correction 0.235612 Eh
Thermal correction to Energy 0.250400 Eh
Thermal correction to Enthalpy 0.251344 Eh
Thermal correction to Gibbs Free Energy 0.193923 Eh
Sum of electronic and zero-point Energies -917.190905 Eh
Sum of electronic and thermal Energies -917.176116 Eh
Sum of electronic and thermal Enthalpies -917.175172 Eh
Sum of electronic and thermal Free Energies -917.232594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2807 -1.0093 0.0003 1.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5991 -134.4916 -129.7611 23.7952 -0.0005 0.0010

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