GENERAL INFO

Title: 000239657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153781
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: -538.200935530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9418 0.7050 -0.0620 2.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2586 -66.4156 -64.3022 0.4949 3.3189 -4.3586

JOB |

Energies

Energy Value Units
SCF Done: -538.200918521 Eh
Zero-point correction 0.207997 Eh
Thermal correction to Energy 0.221334 Eh
Thermal correction to Enthalpy 0.222279 Eh
Thermal correction to Gibbs Free Energy 0.165656 Eh
Sum of electronic and zero-point Energies -537.992921 Eh
Sum of electronic and thermal Energies -537.979584 Eh
Sum of electronic and thermal Enthalpies -537.978640 Eh
Sum of electronic and thermal Free Energies -538.035263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9190 -0.3767 -0.6686 2.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2141 -60.5681 -69.5186 1.5636 -2.6644 -0.6725

Report data Creative Commons License
This HTML file Creative Commons License