GENERAL INFO

Title: 000051830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34301
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: -848.462194307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5665 0.4766 1.3401 1.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9960 -118.5507 -120.1298 -0.7503 0.4619 1.5743

JOB |

Energies

Energy Value Units
SCF Done: -848.462208188 Eh
Zero-point correction 0.357454 Eh
Thermal correction to Energy 0.374610 Eh
Thermal correction to Enthalpy 0.375554 Eh
Thermal correction to Gibbs Free Energy 0.310119 Eh
Sum of electronic and zero-point Energies -848.104754 Eh
Sum of electronic and thermal Energies -848.087598 Eh
Sum of electronic and thermal Enthalpies -848.086654 Eh
Sum of electronic and thermal Free Energies -848.152089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5657 1.3782 0.3515 1.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0470 -118.1112 -120.5774 0.0887 0.6229 -1.4711

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