GENERAL INFO

Title: 000149836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82875
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: -848.405389099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2699 -0.9122 0.6424 8.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1043 -112.4399 -117.7214 -1.9400 -3.6495 1.0027

JOB |

Energies

Energy Value Units
SCF Done: -848.405391880 Eh
Zero-point correction 0.355784 Eh
Thermal correction to Energy 0.373567 Eh
Thermal correction to Enthalpy 0.374512 Eh
Thermal correction to Gibbs Free Energy 0.310862 Eh
Sum of electronic and zero-point Energies -848.049607 Eh
Sum of electronic and thermal Energies -848.031824 Eh
Sum of electronic and thermal Enthalpies -848.030880 Eh
Sum of electronic and thermal Free Energies -848.094530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2632 0.8347 0.8126 8.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5202 -112.5392 -117.8748 -2.0621 4.4205 -1.0199

Report data Creative Commons License
This HTML file Creative Commons License