GENERAL INFO

Title: 000026816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18923
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: -809.397100185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1407 0.4340 -3.1998 6.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1065 -109.9016 -101.8583 -1.8760 0.6247 5.4186

JOB |

Energies

Energy Value Units
SCF Done: -809.397189395 Eh
Zero-point correction 0.337739 Eh
Thermal correction to Energy 0.357844 Eh
Thermal correction to Enthalpy 0.358789 Eh
Thermal correction to Gibbs Free Energy 0.286898 Eh
Sum of electronic and zero-point Energies -809.059450 Eh
Sum of electronic and thermal Energies -809.039345 Eh
Sum of electronic and thermal Enthalpies -809.038401 Eh
Sum of electronic and thermal Free Energies -809.110291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1402 -3.0657 1.0161 6.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5251 -100.1627 -112.0346 -0.4218 0.9312 4.1983

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