GENERAL INFO

Title: 000228770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O2
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: -811.594808096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5490 -1.9763 -0.4665 2.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0883 -116.5103 -117.4340 -4.3347 -0.4277 0.7062

JOB |

Energies

Energy Value Units
SCF Done: -811.594648186 Eh
Zero-point correction 0.370314 Eh
Thermal correction to Energy 0.389536 Eh
Thermal correction to Enthalpy 0.390480 Eh
Thermal correction to Gibbs Free Energy 0.321144 Eh
Sum of electronic and zero-point Energies -811.224335 Eh
Sum of electronic and thermal Energies -811.205112 Eh
Sum of electronic and thermal Enthalpies -811.204168 Eh
Sum of electronic and thermal Free Energies -811.273504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5115 1.9373 0.6408 2.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1896 -116.4323 -117.7952 -3.8451 -2.4478 0.0058

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