GENERAL INFO

Title: 000028598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 1
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: -843.485185423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4302 -1.3164 0.0000 1.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7306 -107.4349 -129.3547 6.7443 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -843.485146357 Eh
Zero-point correction 0.253789 Eh
Thermal correction to Energy 0.268036 Eh
Thermal correction to Enthalpy 0.268981 Eh
Thermal correction to Gibbs Free Energy 0.213471 Eh
Sum of electronic and zero-point Energies -843.231357 Eh
Sum of electronic and thermal Energies -843.217110 Eh
Sum of electronic and thermal Enthalpies -843.216166 Eh
Sum of electronic and thermal Free Energies -843.271675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4103 1.3377 0.0001 1.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1334 -107.1927 -129.3540 6.9478 0.0002 0.0000

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