GENERAL INFO

Title: 000237607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3
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: -879.579098676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2152 -2.1135 -1.4101 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6480 -113.9935 -112.3355 8.4456 12.5192 2.9369

JOB |

Energies

Energy Value Units
SCF Done: -879.579032216 Eh
Zero-point correction 0.322575 Eh
Thermal correction to Energy 0.341775 Eh
Thermal correction to Enthalpy 0.342719 Eh
Thermal correction to Gibbs Free Energy 0.273269 Eh
Sum of electronic and zero-point Energies -879.256457 Eh
Sum of electronic and thermal Energies -879.237258 Eh
Sum of electronic and thermal Enthalpies -879.236313 Eh
Sum of electronic and thermal Free Energies -879.305763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3522 2.3922 -0.3282 3.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0623 -108.9676 -116.4526 -16.2268 -1.5188 0.7774

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