GENERAL INFO

Title: 000128859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -538.251034015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3183 1.7510 0.7670 1.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0324 -67.1596 -72.4797 1.2174 4.4547 -7.9201

JOB |

Energies

Energy Value Units
SCF Done: -538.251013840 Eh
Zero-point correction 0.208240 Eh
Thermal correction to Energy 0.221559 Eh
Thermal correction to Enthalpy 0.222503 Eh
Thermal correction to Gibbs Free Energy 0.165607 Eh
Sum of electronic and zero-point Energies -538.042774 Eh
Sum of electronic and thermal Energies -538.029455 Eh
Sum of electronic and thermal Enthalpies -538.028511 Eh
Sum of electronic and thermal Free Energies -538.085407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3918 -1.2719 1.4089 1.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7980 -76.8588 -63.3931 -4.4945 -0.1636 5.2419

Report data Creative Commons License
This HTML file Creative Commons License