GENERAL INFO

Title: 000094362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 4
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: -772.708561511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 -0.3777 0.0259 0.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1642 -100.9351 -99.0134 -15.4800 0.0929 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -772.708562151 Eh
Zero-point correction 0.368609 Eh
Thermal correction to Energy 0.390535 Eh
Thermal correction to Enthalpy 0.391479 Eh
Thermal correction to Gibbs Free Energy 0.312838 Eh
Sum of electronic and zero-point Energies -772.339953 Eh
Sum of electronic and thermal Energies -772.318027 Eh
Sum of electronic and thermal Enthalpies -772.317083 Eh
Sum of electronic and thermal Free Energies -772.395724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2813 -0.3780 0.0269 0.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1147 -100.9816 -99.0133 -15.4554 0.1379 -0.0145

Report data Creative Commons License
This HTML file Creative Commons License