GENERAL INFO

Title: 000226172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134067
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: -996.113091023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1030 -1.3723 -0.1812 1.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4643 -117.3417 -132.1522 -3.3676 -4.0777 -2.8926

JOB |

Energies

Energy Value Units
SCF Done: -996.113069304 Eh
Zero-point correction 0.302032 Eh
Thermal correction to Energy 0.321413 Eh
Thermal correction to Enthalpy 0.322358 Eh
Thermal correction to Gibbs Free Energy 0.252043 Eh
Sum of electronic and zero-point Energies -995.811037 Eh
Sum of electronic and thermal Energies -995.791656 Eh
Sum of electronic and thermal Enthalpies -995.790712 Eh
Sum of electronic and thermal Free Energies -995.861026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0552 1.3895 0.3001 1.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2312 -117.3067 -132.4705 3.1617 4.4501 -1.5724

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