GENERAL INFO

Title: 000127316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67675
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: -994.936570403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6695 -1.4304 -0.3673 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3704 -117.9376 -142.7589 4.4360 5.7295 -0.0887

JOB |

Energies

Energy Value Units
SCF Done: -994.936568280 Eh
Zero-point correction 0.282795 Eh
Thermal correction to Energy 0.300408 Eh
Thermal correction to Enthalpy 0.301353 Eh
Thermal correction to Gibbs Free Energy 0.238397 Eh
Sum of electronic and zero-point Energies -994.653773 Eh
Sum of electronic and thermal Energies -994.636160 Eh
Sum of electronic and thermal Enthalpies -994.635216 Eh
Sum of electronic and thermal Free Energies -994.698171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6687 1.4302 0.3733 3.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9476 -117.8351 -142.7250 -4.6651 -5.8651 -0.1226

Report data Creative Commons License
This HTML file Creative Commons License