GENERAL INFO

Title: 000025890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17293
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: -843.485079526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5821 1.1336 0.0001 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5697 -106.1911 -129.3774 4.9627 0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -843.485065194 Eh
Zero-point correction 0.253956 Eh
Thermal correction to Energy 0.268184 Eh
Thermal correction to Enthalpy 0.269128 Eh
Thermal correction to Gibbs Free Energy 0.213721 Eh
Sum of electronic and zero-point Energies -843.231109 Eh
Sum of electronic and thermal Energies -843.216881 Eh
Sum of electronic and thermal Enthalpies -843.215937 Eh
Sum of electronic and thermal Free Energies -843.271344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5683 1.1526 0.0001 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8313 -106.0516 -129.3772 5.1339 0.0004 0.0004

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