GENERAL INFO

Title: 000086861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58299
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: -809.432166765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3219 2.3438 -0.5059 2.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3942 -110.4130 -111.1399 2.7746 1.8429 -4.1549

JOB |

Energies

Energy Value Units
SCF Done: -809.432380512 Eh
Zero-point correction 0.344054 Eh
Thermal correction to Energy 0.359920 Eh
Thermal correction to Enthalpy 0.360864 Eh
Thermal correction to Gibbs Free Energy 0.300334 Eh
Sum of electronic and zero-point Energies -809.088327 Eh
Sum of electronic and thermal Energies -809.072461 Eh
Sum of electronic and thermal Enthalpies -809.071516 Eh
Sum of electronic and thermal Free Energies -809.132047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2664 1.0866 2.1449 2.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1357 -115.4028 -107.3238 -2.1389 -0.8224 -1.0330

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