GENERAL INFO

Title: 000119118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 1
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: -768.554544403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5303 -0.2680 -0.5507 1.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9866 -95.3907 -113.7501 0.3095 2.4706 -0.1280

JOB |

Energies

Energy Value Units
SCF Done: -768.554557033 Eh
Zero-point correction 0.263261 Eh
Thermal correction to Energy 0.277664 Eh
Thermal correction to Enthalpy 0.278608 Eh
Thermal correction to Gibbs Free Energy 0.222507 Eh
Sum of electronic and zero-point Energies -768.291296 Eh
Sum of electronic and thermal Energies -768.276893 Eh
Sum of electronic and thermal Enthalpies -768.275949 Eh
Sum of electronic and thermal Free Energies -768.332050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5238 -0.2938 -0.5555 1.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5323 -95.4269 -113.7450 0.5976 2.3870 0.0724

Report data Creative Commons License
This HTML file Creative Commons License