GENERAL INFO

Title: 000122841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.806456598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8576 3.0242 -2.8888 4.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5345 -95.5276 -93.4623 -6.7625 -5.0517 -2.2566

JOB |

Energies

Energy Value Units
SCF Done: -766.806493251 Eh
Zero-point correction 0.256594 Eh
Thermal correction to Energy 0.273638 Eh
Thermal correction to Enthalpy 0.274582 Eh
Thermal correction to Gibbs Free Energy 0.211992 Eh
Sum of electronic and zero-point Energies -766.549899 Eh
Sum of electronic and thermal Energies -766.532856 Eh
Sum of electronic and thermal Enthalpies -766.531912 Eh
Sum of electronic and thermal Free Energies -766.594501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6013 -4.0939 1.2728 4.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4168 -92.9904 -96.1409 3.1698 7.1607 -1.2383

Report data Creative Commons License
This HTML file Creative Commons License