GENERAL INFO

Title: 000181322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106207
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: -538.218377388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6472 2.3361 0.8071 2.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8944 -67.4261 -67.3386 5.8811 -0.4331 -4.6609

JOB |

Energies

Energy Value Units
SCF Done: -538.218331462 Eh
Zero-point correction 0.207849 Eh
Thermal correction to Energy 0.220946 Eh
Thermal correction to Enthalpy 0.221890 Eh
Thermal correction to Gibbs Free Energy 0.169421 Eh
Sum of electronic and zero-point Energies -538.010483 Eh
Sum of electronic and thermal Energies -537.997386 Eh
Sum of electronic and thermal Enthalpies -537.996442 Eh
Sum of electronic and thermal Free Energies -538.048911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5084 2.5039 -0.0167 2.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6827 -70.8811 -65.2258 -5.6580 -2.7725 2.7904

Report data Creative Commons License
This HTML file Creative Commons License