GENERAL INFO

Title: 000178959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -695.206153104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1803 -0.5605 2.6335 2.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1727 -86.4542 -97.3119 1.3755 -1.6973 3.4746

JOB |

Energies

Energy Value Units
SCF Done: -695.206243859 Eh
Zero-point correction 0.317761 Eh
Thermal correction to Energy 0.336770 Eh
Thermal correction to Enthalpy 0.337714 Eh
Thermal correction to Gibbs Free Energy 0.270852 Eh
Sum of electronic and zero-point Energies -694.888483 Eh
Sum of electronic and thermal Energies -694.869474 Eh
Sum of electronic and thermal Enthalpies -694.868530 Eh
Sum of electronic and thermal Free Energies -694.935392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2103 0.2304 -2.6809 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0756 -85.8757 -97.9611 -1.1348 1.6111 2.2621

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