GENERAL INFO

Title: 000273354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O4
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: -954.704635325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0640 1.0324 -0.1550 1.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6575 -108.3413 -125.7313 -5.0326 -8.6551 -1.3856

JOB |

Energies

Energy Value Units
SCF Done: -954.704601784 Eh
Zero-point correction 0.326907 Eh
Thermal correction to Energy 0.348234 Eh
Thermal correction to Enthalpy 0.349178 Eh
Thermal correction to Gibbs Free Energy 0.272130 Eh
Sum of electronic and zero-point Energies -954.377695 Eh
Sum of electronic and thermal Energies -954.356368 Eh
Sum of electronic and thermal Enthalpies -954.355424 Eh
Sum of electronic and thermal Free Energies -954.432472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5033 1.3830 0.2377 1.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0821 -112.0256 -125.3985 0.8471 -6.1120 6.0014

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