GENERAL INFO

Title: 000239552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.749231053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1609 -0.0815 -1.8369 1.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3717 -86.1710 -94.7412 9.8229 -5.0345 3.5569

JOB |

Energies

Energy Value Units
SCF Done: -766.749193006 Eh
Zero-point correction 0.259730 Eh
Thermal correction to Energy 0.274849 Eh
Thermal correction to Enthalpy 0.275794 Eh
Thermal correction to Gibbs Free Energy 0.217149 Eh
Sum of electronic and zero-point Energies -766.489463 Eh
Sum of electronic and thermal Energies -766.474344 Eh
Sum of electronic and thermal Enthalpies -766.473399 Eh
Sum of electronic and thermal Free Energies -766.532044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0454 -0.2007 1.8344 1.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0278 -84.8574 -94.0173 -9.4766 -5.9909 -2.2305

Report data Creative Commons License
This HTML file Creative Commons License