GENERAL INFO

Title: 000016951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -696.450173199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4213 -0.1207 -0.0077 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8318 -102.1565 -92.1024 1.0076 -0.0203 -0.0343

JOB |

Energies

Energy Value Units
SCF Done: -696.450173651 Eh
Zero-point correction 0.343661 Eh
Thermal correction to Energy 0.362971 Eh
Thermal correction to Enthalpy 0.363915 Eh
Thermal correction to Gibbs Free Energy 0.292427 Eh
Sum of electronic and zero-point Energies -696.106512 Eh
Sum of electronic and thermal Energies -696.087203 Eh
Sum of electronic and thermal Enthalpies -696.086258 Eh
Sum of electronic and thermal Free Energies -696.157746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4217 0.1157 0.0011 1.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1331 -102.1622 -92.1022 -0.9884 -0.0163 0.0048

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