GENERAL INFO

Title: 000149985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80831
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: -843.468298089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7578 -0.9392 0.0178 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4267 -106.2147 -129.3931 6.9134 -0.0407 -0.2308

JOB |

Energies

Energy Value Units
SCF Done: -843.468317118 Eh
Zero-point correction 0.252867 Eh
Thermal correction to Energy 0.267612 Eh
Thermal correction to Enthalpy 0.268557 Eh
Thermal correction to Gibbs Free Energy 0.211255 Eh
Sum of electronic and zero-point Energies -843.215450 Eh
Sum of electronic and thermal Energies -843.200705 Eh
Sum of electronic and thermal Enthalpies -843.199761 Eh
Sum of electronic and thermal Free Energies -843.257063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7804 0.8957 -0.0017 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6935 -105.7962 -129.3959 -6.8580 0.0010 0.0090

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