GENERAL INFO

Title: 000088154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -810.603728154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4224 -0.4792 1.6535 2.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3260 -125.3534 -110.2316 7.0642 -1.5337 -4.0300

JOB |

Energies

Energy Value Units
SCF Done: -810.603769950 Eh
Zero-point correction 0.356031 Eh
Thermal correction to Energy 0.377618 Eh
Thermal correction to Enthalpy 0.378563 Eh
Thermal correction to Gibbs Free Energy 0.305900 Eh
Sum of electronic and zero-point Energies -810.247739 Eh
Sum of electronic and thermal Energies -810.226152 Eh
Sum of electronic and thermal Enthalpies -810.225207 Eh
Sum of electronic and thermal Free Energies -810.297870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9031 1.7129 -1.5086 2.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7550 -96.4983 -110.8849 -12.7068 3.1299 4.6940

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