GENERAL INFO

Title: 000250480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O
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: -544.953766032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6586 -0.1508 3.1458 3.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3511 -80.4950 -91.4119 -0.5213 1.7497 0.3175

JOB |

Energies

Energy Value Units
SCF Done: -544.953587970 Eh
Zero-point correction 0.314608 Eh
Thermal correction to Energy 0.329745 Eh
Thermal correction to Enthalpy 0.330689 Eh
Thermal correction to Gibbs Free Energy 0.272201 Eh
Sum of electronic and zero-point Energies -544.638980 Eh
Sum of electronic and thermal Energies -544.623843 Eh
Sum of electronic and thermal Enthalpies -544.622899 Eh
Sum of electronic and thermal Free Energies -544.681387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7551 0.2065 -3.1207 3.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2292 -80.5404 -91.5888 0.4840 1.5842 1.2505

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