GENERAL INFO

Title: 000039675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -733.294860510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2610 -0.5308 4.5014 5.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4760 -99.2393 -104.4503 -1.3477 10.4085 -4.1480

JOB |

Energies

Energy Value Units
SCF Done: -733.294842786 Eh
Zero-point correction 0.321944 Eh
Thermal correction to Energy 0.342258 Eh
Thermal correction to Enthalpy 0.343202 Eh
Thermal correction to Gibbs Free Energy 0.269557 Eh
Sum of electronic and zero-point Energies -732.972899 Eh
Sum of electronic and thermal Energies -732.952585 Eh
Sum of electronic and thermal Enthalpies -732.951641 Eh
Sum of electronic and thermal Free Energies -733.025286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9527 0.3715 -4.6590 5.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6987 -99.5080 -105.1093 1.2932 -8.7928 -4.3003

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