GENERAL INFO

Title: 000227644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O
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: -735.262248515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1705 1.4849 -0.0423 4.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3551 -100.5101 -109.1957 -5.6368 -0.0126 0.3016

JOB |

Energies

Energy Value Units
SCF Done: -735.262264633 Eh
Zero-point correction 0.341665 Eh
Thermal correction to Energy 0.359874 Eh
Thermal correction to Enthalpy 0.360818 Eh
Thermal correction to Gibbs Free Energy 0.297206 Eh
Sum of electronic and zero-point Energies -734.920599 Eh
Sum of electronic and thermal Energies -734.902391 Eh
Sum of electronic and thermal Enthalpies -734.901447 Eh
Sum of electronic and thermal Free Energies -734.965059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1806 -1.4570 0.0149 4.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0706 -100.4773 -109.2045 5.6708 0.0877 0.0541

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