GENERAL INFO

Title: 000265750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O3
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: -538.214583648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4027 2.5626 1.5869 3.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4600 -68.6836 -65.2667 0.7546 3.0360 4.5215

JOB |

Energies

Energy Value Units
SCF Done: -538.214578232 Eh
Zero-point correction 0.205784 Eh
Thermal correction to Energy 0.219435 Eh
Thermal correction to Enthalpy 0.220379 Eh
Thermal correction to Gibbs Free Energy 0.166107 Eh
Sum of electronic and zero-point Energies -538.008795 Eh
Sum of electronic and thermal Energies -537.995143 Eh
Sum of electronic and thermal Enthalpies -537.994199 Eh
Sum of electronic and thermal Free Energies -538.048471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4502 0.2614 2.9806 3.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6606 -70.8793 -63.5449 -1.8802 2.6689 -2.9445

Report data Creative Commons License
This HTML file Creative Commons License