GENERAL INFO

Title: 000150815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99700
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: -994.900207852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6225 -0.1584 -2.1400 2.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3605 -111.9684 -145.8710 -3.5896 -1.1749 -5.3717

JOB |

Energies

Energy Value Units
SCF Done: -994.900224261 Eh
Zero-point correction 0.283762 Eh
Thermal correction to Energy 0.300792 Eh
Thermal correction to Enthalpy 0.301736 Eh
Thermal correction to Gibbs Free Energy 0.240077 Eh
Sum of electronic and zero-point Energies -994.616462 Eh
Sum of electronic and thermal Energies -994.599433 Eh
Sum of electronic and thermal Enthalpies -994.598488 Eh
Sum of electronic and thermal Free Energies -994.660147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6110 0.1718 2.1476 2.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6751 -112.0265 -146.0743 3.7576 0.7055 -4.8419

Report data Creative Commons License
This HTML file Creative Commons License