GENERAL INFO

Title: 000190389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 3
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: -994.944790750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2232 1.6079 0.2409 2.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5595 -116.4392 -136.8696 13.2082 -2.2380 -1.9689

JOB |

Energies

Energy Value Units
SCF Done: -994.944773833 Eh
Zero-point correction 0.283372 Eh
Thermal correction to Energy 0.300666 Eh
Thermal correction to Enthalpy 0.301610 Eh
Thermal correction to Gibbs Free Energy 0.239338 Eh
Sum of electronic and zero-point Energies -994.661402 Eh
Sum of electronic and thermal Energies -994.644108 Eh
Sum of electronic and thermal Enthalpies -994.643164 Eh
Sum of electronic and thermal Free Energies -994.705436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2514 1.5856 0.2445 2.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5756 -115.7731 -136.9990 12.6356 -2.1081 -1.3943

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