GENERAL INFO

Title: 000112030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88246
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: -539.441095130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 -2.8149 0.2306 3.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4521 -73.0944 -68.3584 2.7379 1.6466 -0.1292

JOB |

Energies

Energy Value Units
SCF Done: -539.441108705 Eh
Zero-point correction 0.230330 Eh
Thermal correction to Energy 0.244448 Eh
Thermal correction to Enthalpy 0.245393 Eh
Thermal correction to Gibbs Free Energy 0.187974 Eh
Sum of electronic and zero-point Energies -539.210779 Eh
Sum of electronic and thermal Energies -539.196660 Eh
Sum of electronic and thermal Enthalpies -539.195716 Eh
Sum of electronic and thermal Free Energies -539.253135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9440 -2.7502 -0.5348 3.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1851 -73.5316 -68.4407 -2.7170 1.3620 -0.4788

Report data Creative Commons License
This HTML file Creative Commons License