GENERAL INFO

Title: 000138362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72188
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: -539.395888026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1564 -0.7357 -2.0093 2.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7401 -66.4594 -68.8599 -1.4139 -3.2616 -3.9399

JOB |

Energies

Energy Value Units
SCF Done: -539.395914470 Eh
Zero-point correction 0.234291 Eh
Thermal correction to Energy 0.246650 Eh
Thermal correction to Enthalpy 0.247594 Eh
Thermal correction to Gibbs Free Energy 0.194108 Eh
Sum of electronic and zero-point Energies -539.161624 Eh
Sum of electronic and thermal Energies -539.149264 Eh
Sum of electronic and thermal Enthalpies -539.148320 Eh
Sum of electronic and thermal Free Energies -539.201807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1266 -0.8413 1.9695 2.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6231 -66.9171 -68.5730 1.3118 -2.9230 4.1166

Report data Creative Commons License
This HTML file Creative Commons License