GENERAL INFO

Title: 000164101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -996.065540884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0772 3.5467 -1.1462 3.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5728 -122.9965 -141.7730 7.6777 -5.3466 11.9543

JOB |

Energies

Energy Value Units
SCF Done: -996.065531360 Eh
Zero-point correction 0.304412 Eh
Thermal correction to Energy 0.322445 Eh
Thermal correction to Enthalpy 0.323390 Eh
Thermal correction to Gibbs Free Energy 0.258905 Eh
Sum of electronic and zero-point Energies -995.761120 Eh
Sum of electronic and thermal Energies -995.743086 Eh
Sum of electronic and thermal Enthalpies -995.742142 Eh
Sum of electronic and thermal Free Energies -995.806626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0398 3.5481 -1.1757 3.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0299 -122.7782 -141.9216 7.4418 -5.4455 11.7223

Report data Creative Commons License
This HTML file Creative Commons License