GENERAL INFO

Title: 000006641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3476
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: -848.358365442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.7391 -0.0036 0.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0219 -108.4791 -119.9449 -0.0346 -3.1356 -0.0778

JOB |

Energies

Energy Value Units
SCF Done: -848.358358506 Eh
Zero-point correction 0.349645 Eh
Thermal correction to Energy 0.369808 Eh
Thermal correction to Enthalpy 0.370752 Eh
Thermal correction to Gibbs Free Energy 0.299766 Eh
Sum of electronic and zero-point Energies -848.008713 Eh
Sum of electronic and thermal Energies -847.988551 Eh
Sum of electronic and thermal Enthalpies -847.987606 Eh
Sum of electronic and thermal Free Energies -848.058592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -0.7391 0.0017 0.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0807 -108.6203 -119.8869 0.0119 3.2262 -0.0196

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