GENERAL INFO

Title: 000128845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -848.420358274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3482 1.5401 1.7775 4.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0906 -112.9213 -117.7684 -13.8677 -2.9164 -3.1633

JOB |

Energies

Energy Value Units
SCF Done: -848.420382250 Eh
Zero-point correction 0.356193 Eh
Thermal correction to Energy 0.373550 Eh
Thermal correction to Enthalpy 0.374494 Eh
Thermal correction to Gibbs Free Energy 0.311993 Eh
Sum of electronic and zero-point Energies -848.064189 Eh
Sum of electronic and thermal Energies -848.046832 Eh
Sum of electronic and thermal Enthalpies -848.045888 Eh
Sum of electronic and thermal Free Energies -848.108389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3675 1.4810 1.7909 4.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1014 -113.0836 -117.9001 -14.6879 -2.8736 -3.1089

Report data Creative Commons License
This HTML file Creative Commons License