GENERAL INFO

Title: 000156899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 4
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: -575.329342481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0135 -4.6099 0.8959 4.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7980 -70.1233 -66.6017 -0.7473 -0.0542 1.0993

JOB |

Energies

Energy Value Units
SCF Done: -575.329302655 Eh
Zero-point correction 0.207053 Eh
Thermal correction to Energy 0.220398 Eh
Thermal correction to Enthalpy 0.221342 Eh
Thermal correction to Gibbs Free Energy 0.165956 Eh
Sum of electronic and zero-point Energies -575.122250 Eh
Sum of electronic and thermal Energies -575.108905 Eh
Sum of electronic and thermal Enthalpies -575.107961 Eh
Sum of electronic and thermal Free Energies -575.163347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0477 4.5351 1.1902 4.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8346 -70.2002 -66.6425 -0.5520 0.1929 -1.0344

Report data Creative Commons License
This HTML file Creative Commons License