GENERAL INFO

Title: 000107945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 2
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: -843.649558759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6600 -0.7506 -2.6417 2.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0712 -104.8590 -124.4179 -5.1354 -12.8316 -4.7111

JOB |

Energies

Energy Value Units
SCF Done: -843.649560586 Eh
Zero-point correction 0.266694 Eh
Thermal correction to Energy 0.282004 Eh
Thermal correction to Enthalpy 0.282948 Eh
Thermal correction to Gibbs Free Energy 0.224701 Eh
Sum of electronic and zero-point Energies -843.382867 Eh
Sum of electronic and thermal Energies -843.367557 Eh
Sum of electronic and thermal Enthalpies -843.366612 Eh
Sum of electronic and thermal Free Energies -843.424860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6384 0.6920 -2.6629 2.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4912 -104.6307 -124.3005 -4.7894 12.7933 4.1686

Report data Creative Commons License
This HTML file Creative Commons License