GENERAL INFO

Title: 000014242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -574.143907708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.0553 0.0062 3.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8143 -75.4008 -62.8679 0.0012 0.1646 0.0415

JOB |

Energies

Energy Value Units
SCF Done: -574.143907693 Eh
Zero-point correction 0.184272 Eh
Thermal correction to Energy 0.197006 Eh
Thermal correction to Enthalpy 0.197951 Eh
Thermal correction to Gibbs Free Energy 0.143054 Eh
Sum of electronic and zero-point Energies -573.959636 Eh
Sum of electronic and thermal Energies -573.946901 Eh
Sum of electronic and thermal Enthalpies -573.945957 Eh
Sum of electronic and thermal Free Energies -574.000853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.0553 -0.0002 3.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8142 -75.4593 -62.8679 -0.0004 0.1547 -0.0096

Report data Creative Commons License
This HTML file Creative Commons License