GENERAL INFO

Title: 000150738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99758
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: -768.557491870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3322 1.0620 0.2538 1.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8218 -97.2951 -113.6922 -6.2819 -0.1279 -0.9986

JOB |

Energies

Energy Value Units
SCF Done: -768.557511193 Eh
Zero-point correction 0.263181 Eh
Thermal correction to Energy 0.277629 Eh
Thermal correction to Enthalpy 0.278573 Eh
Thermal correction to Gibbs Free Energy 0.222204 Eh
Sum of electronic and zero-point Energies -768.294330 Eh
Sum of electronic and thermal Energies -768.279883 Eh
Sum of electronic and thermal Enthalpies -768.278938 Eh
Sum of electronic and thermal Free Energies -768.335307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3463 1.0198 -0.3386 1.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5613 -97.0347 -113.7340 5.9175 -0.6232 -0.4623

Report data Creative Commons License
This HTML file Creative Commons License