GENERAL INFO

Title: 000184340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112757
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: -848.399737991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4884 0.0353 -0.0273 0.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3467 -124.9770 -127.0936 0.5124 0.8091 -6.6110

JOB |

Energies

Energy Value Units
SCF Done: -848.400053829 Eh
Zero-point correction 0.350818 Eh
Thermal correction to Energy 0.370708 Eh
Thermal correction to Enthalpy 0.371652 Eh
Thermal correction to Gibbs Free Energy 0.305277 Eh
Sum of electronic and zero-point Energies -848.049236 Eh
Sum of electronic and thermal Energies -848.029346 Eh
Sum of electronic and thermal Enthalpies -848.028402 Eh
Sum of electronic and thermal Free Energies -848.094776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4878 0.0209 0.0468 0.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0808 -127.4249 -124.6685 0.0151 -0.0930 6.5668

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