GENERAL INFO

Title: 000176539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -844.869917748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9215 1.1017 1.4346 3.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0037 -106.7089 -124.3449 0.8152 -3.1386 -1.5915

JOB |

Energies

Energy Value Units
SCF Done: -844.869902131 Eh
Zero-point correction 0.290039 Eh
Thermal correction to Energy 0.305757 Eh
Thermal correction to Enthalpy 0.306701 Eh
Thermal correction to Gibbs Free Energy 0.247810 Eh
Sum of electronic and zero-point Energies -844.579864 Eh
Sum of electronic and thermal Energies -844.564145 Eh
Sum of electronic and thermal Enthalpies -844.563201 Eh
Sum of electronic and thermal Free Energies -844.622092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9051 1.1730 -1.4112 3.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8735 -106.5884 -124.3823 -0.3141 -2.6792 1.4910

Report data Creative Commons License
This HTML file Creative Commons License