GENERAL INFO

Title: 000262813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168166
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: -695.252397641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6360 1.4174 2.5038 2.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4111 -89.0500 -99.7011 -4.2635 -2.1158 -2.2624

JOB |

Energies

Energy Value Units
SCF Done: -695.252338397 Eh
Zero-point correction 0.321092 Eh
Thermal correction to Energy 0.338791 Eh
Thermal correction to Enthalpy 0.339735 Eh
Thermal correction to Gibbs Free Energy 0.274430 Eh
Sum of electronic and zero-point Energies -694.931247 Eh
Sum of electronic and thermal Energies -694.913548 Eh
Sum of electronic and thermal Enthalpies -694.912604 Eh
Sum of electronic and thermal Free Energies -694.977908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7217 1.6720 2.3166 2.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8415 -89.2865 -99.6113 -4.8855 -2.1337 -3.4600

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