GENERAL INFO

Title: 000008210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5442
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: -697.578527443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.4826 -0.0001 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9704 -95.9257 -93.6474 -0.0003 0.0510 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -697.578527442 Eh
Zero-point correction 0.364660 Eh
Thermal correction to Energy 0.385326 Eh
Thermal correction to Enthalpy 0.386271 Eh
Thermal correction to Gibbs Free Energy 0.311140 Eh
Sum of electronic and zero-point Energies -697.213867 Eh
Sum of electronic and thermal Energies -697.193201 Eh
Sum of electronic and thermal Enthalpies -697.192257 Eh
Sum of electronic and thermal Free Energies -697.267388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.4826 0.0002 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9705 -95.9415 -93.6473 -0.0001 -0.0590 -0.0001

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