GENERAL INFO

Title: 000093845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -539.424610674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4318 -2.9475 0.0386 2.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1755 -73.3973 -66.6772 -5.2526 0.0929 0.1886

JOB |

Energies

Energy Value Units
SCF Done: -539.424610828 Eh
Zero-point correction 0.230803 Eh
Thermal correction to Energy 0.244794 Eh
Thermal correction to Enthalpy 0.245738 Eh
Thermal correction to Gibbs Free Energy 0.187618 Eh
Sum of electronic and zero-point Energies -539.193807 Eh
Sum of electronic and thermal Energies -539.179817 Eh
Sum of electronic and thermal Enthalpies -539.178873 Eh
Sum of electronic and thermal Free Energies -539.236992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4168 -2.9499 0.0154 2.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1979 -73.5196 -66.6727 5.4526 -0.0074 -0.0455

Report data Creative Commons License
This HTML file Creative Commons License