GENERAL INFO

Title: 000186172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110630
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: -809.410700406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5068 1.7724 -1.5612 2.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3261 -110.0894 -108.6694 -7.2833 5.6998 9.3785

JOB |

Energies

Energy Value Units
SCF Done: -809.410355707 Eh
Zero-point correction 0.340458 Eh
Thermal correction to Energy 0.358408 Eh
Thermal correction to Enthalpy 0.359353 Eh
Thermal correction to Gibbs Free Energy 0.295232 Eh
Sum of electronic and zero-point Energies -809.069898 Eh
Sum of electronic and thermal Energies -809.051947 Eh
Sum of electronic and thermal Enthalpies -809.051003 Eh
Sum of electronic and thermal Free Energies -809.115124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2413 -1.6651 1.7340 2.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3743 -107.7979 -109.6737 6.1267 -5.9395 8.7216

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