GENERAL INFO

Title: 000083499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -696.381488111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5417 -3.3384 -0.0773 3.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7463 -100.9022 -91.9449 -7.0468 -0.4308 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -696.381487949 Eh
Zero-point correction 0.339175 Eh
Thermal correction to Energy 0.358561 Eh
Thermal correction to Enthalpy 0.359505 Eh
Thermal correction to Gibbs Free Energy 0.288859 Eh
Sum of electronic and zero-point Energies -696.042313 Eh
Sum of electronic and thermal Energies -696.022927 Eh
Sum of electronic and thermal Enthalpies -696.021983 Eh
Sum of electronic and thermal Free Energies -696.092629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 -3.3362 0.0685 3.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6489 -101.1153 -91.9425 7.0502 -0.4351 -0.0418

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