GENERAL INFO

Title: 000008738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -500.188549427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7512 -1.0956 0.6997 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3359 -63.0670 -61.0434 3.4257 -3.1519 -0.7252

JOB |

Energies

Energy Value Units
SCF Done: -500.188556634 Eh
Zero-point correction 0.202904 Eh
Thermal correction to Energy 0.215645 Eh
Thermal correction to Enthalpy 0.216590 Eh
Thermal correction to Gibbs Free Energy 0.162471 Eh
Sum of electronic and zero-point Energies -499.985653 Eh
Sum of electronic and thermal Energies -499.972911 Eh
Sum of electronic and thermal Enthalpies -499.971967 Eh
Sum of electronic and thermal Free Energies -500.026085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7497 1.1837 0.5484 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7212 -63.1658 -60.9430 3.8824 2.5674 0.9410

Report data Creative Commons License
This HTML file Creative Commons License