GENERAL INFO

Title: 000181229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106321
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: -809.385831492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8957 -1.7677 -3.6963 4.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8922 -102.7306 -117.2378 5.2579 4.5260 6.7187

JOB |

Energies

Energy Value Units
SCF Done: -809.385705733 Eh
Zero-point correction 0.341331 Eh
Thermal correction to Energy 0.358601 Eh
Thermal correction to Enthalpy 0.359546 Eh
Thermal correction to Gibbs Free Energy 0.298502 Eh
Sum of electronic and zero-point Energies -809.044375 Eh
Sum of electronic and thermal Energies -809.027104 Eh
Sum of electronic and thermal Enthalpies -809.026160 Eh
Sum of electronic and thermal Free Energies -809.087204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0572 2.3042 -3.2923 4.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4582 -101.1297 -118.2405 5.8112 -4.1845 -4.6465

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