GENERAL INFO

Title: 000263336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O3
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: -996.140199655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1647 -3.0875 2.3235 4.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6738 -131.5241 -123.0834 -1.7117 -4.3457 2.8390

JOB |

Energies

Energy Value Units
SCF Done: -996.140187314 Eh
Zero-point correction 0.300921 Eh
Thermal correction to Energy 0.321257 Eh
Thermal correction to Enthalpy 0.322202 Eh
Thermal correction to Gibbs Free Energy 0.250291 Eh
Sum of electronic and zero-point Energies -995.839267 Eh
Sum of electronic and thermal Energies -995.818930 Eh
Sum of electronic and thermal Enthalpies -995.817986 Eh
Sum of electronic and thermal Free Energies -995.889897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1929 3.5897 -1.4056 4.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6697 -128.4624 -126.9155 2.4761 2.4819 4.3804

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