GENERAL INFO

Title: 000117206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 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: -881.006998213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8564 -2.5464 0.8598 3.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8230 -109.5612 -109.9694 -9.2626 -2.3698 -11.2081

JOB |

Energies

Energy Value Units
SCF Done: -881.006957325 Eh
Zero-point correction 0.358933 Eh
Thermal correction to Energy 0.380796 Eh
Thermal correction to Enthalpy 0.381740 Eh
Thermal correction to Gibbs Free Energy 0.306802 Eh
Sum of electronic and zero-point Energies -880.648024 Eh
Sum of electronic and thermal Energies -880.626162 Eh
Sum of electronic and thermal Enthalpies -880.625217 Eh
Sum of electronic and thermal Free Energies -880.700156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 2.9945 -0.9776 3.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5764 -114.2650 -109.2719 4.6740 -1.0256 -11.4183

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