GENERAL INFO

Title: 000190753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 3
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: -809.377630027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1772 -3.2633 1.5314 3.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9054 -109.1410 -109.7657 -5.0525 -0.4645 -1.3683

JOB |

Energies

Energy Value Units
SCF Done: -809.377596444 Eh
Zero-point correction 0.341204 Eh
Thermal correction to Energy 0.358176 Eh
Thermal correction to Enthalpy 0.359120 Eh
Thermal correction to Gibbs Free Energy 0.299333 Eh
Sum of electronic and zero-point Energies -809.036392 Eh
Sum of electronic and thermal Energies -809.019421 Eh
Sum of electronic and thermal Enthalpies -809.018477 Eh
Sum of electronic and thermal Free Energies -809.078263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1442 3.6145 -0.0404 3.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6941 -108.5653 -110.6961 4.2088 2.5244 -0.7597

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