GENERAL INFO

Title: 000228852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O3
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: -695.213130582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5795 -1.5911 -3.7811 4.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5889 -85.6708 -98.9290 -4.9909 -9.8303 -3.7914

JOB |

Energies

Energy Value Units
SCF Done: -695.213114222 Eh
Zero-point correction 0.318121 Eh
Thermal correction to Energy 0.337297 Eh
Thermal correction to Enthalpy 0.338241 Eh
Thermal correction to Gibbs Free Energy 0.268754 Eh
Sum of electronic and zero-point Energies -694.894993 Eh
Sum of electronic and thermal Energies -694.875817 Eh
Sum of electronic and thermal Enthalpies -694.874873 Eh
Sum of electronic and thermal Free Energies -694.944361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0487 1.0328 -3.7498 4.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3980 -84.0497 -98.5797 -2.7742 11.0101 1.0321

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