GENERAL INFO

Title: 000008863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -697.598076078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7288 2.2311 -0.4206 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6141 -100.0498 -92.0356 5.6924 7.8998 0.3323

JOB |

Energies

Energy Value Units
SCF Done: -697.598051158 Eh
Zero-point correction 0.362439 Eh
Thermal correction to Energy 0.382117 Eh
Thermal correction to Enthalpy 0.383062 Eh
Thermal correction to Gibbs Free Energy 0.312813 Eh
Sum of electronic and zero-point Energies -697.235612 Eh
Sum of electronic and thermal Energies -697.215934 Eh
Sum of electronic and thermal Enthalpies -697.214990 Eh
Sum of electronic and thermal Free Energies -697.285238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6971 2.3082 0.0129 3.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7264 -100.0113 -92.7618 4.1852 8.4689 -1.0948

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