GENERAL INFO

Title: 000069311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -619.104628003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 -1.5660 0.1693 1.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0307 -78.6111 -82.9872 -0.6217 -1.6264 3.6719

JOB |

Energies

Energy Value Units
SCF Done: -619.104635664 Eh
Zero-point correction 0.308509 Eh
Thermal correction to Energy 0.326301 Eh
Thermal correction to Enthalpy 0.327245 Eh
Thermal correction to Gibbs Free Energy 0.259588 Eh
Sum of electronic and zero-point Energies -618.796127 Eh
Sum of electronic and thermal Energies -618.778335 Eh
Sum of electronic and thermal Enthalpies -618.777391 Eh
Sum of electronic and thermal Free Energies -618.845048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0622 1.5576 -0.2244 1.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0030 -78.4271 -83.2272 0.5383 1.8190 3.4805

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