GENERAL INFO

Title: 000001447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 1
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: -735.012867863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4303 1.5145 0.2623 2.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1336 -108.6139 -104.3420 -3.4318 -1.3852 -1.3658

JOB |

Energies

Energy Value Units
SCF Done: -735.012864310 Eh
Zero-point correction 0.333863 Eh
Thermal correction to Energy 0.355739 Eh
Thermal correction to Enthalpy 0.356683 Eh
Thermal correction to Gibbs Free Energy 0.278550 Eh
Sum of electronic and zero-point Energies -734.679001 Eh
Sum of electronic and thermal Energies -734.657125 Eh
Sum of electronic and thermal Enthalpies -734.656181 Eh
Sum of electronic and thermal Free Energies -734.734314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5975 -1.1984 -0.2923 2.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5636 -107.3410 -104.3823 3.8863 1.5831 -1.1920

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