GENERAL INFO

Title: 000231002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O3
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: -885.514977722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8682 -1.1199 -0.3190 3.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1917 -124.9712 -117.5995 -1.6423 14.0048 0.1500

JOB |

Energies

Energy Value Units
SCF Done: -885.514851833 Eh
Zero-point correction 0.352578 Eh
Thermal correction to Energy 0.371358 Eh
Thermal correction to Enthalpy 0.372302 Eh
Thermal correction to Gibbs Free Energy 0.304033 Eh
Sum of electronic and zero-point Energies -885.162274 Eh
Sum of electronic and thermal Energies -885.143494 Eh
Sum of electronic and thermal Enthalpies -885.142549 Eh
Sum of electronic and thermal Free Energies -885.210819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8788 1.1410 0.0002 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2903 -124.4142 -118.1846 -2.0822 -14.0967 2.0280

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