GENERAL INFO

Title: 000121126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1009.04410019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6915 2.9337 1.0438 17.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8812 -107.7471 -112.1462 -5.1837 -0.8475 7.1144

JOB |

Energies

Energy Value Units
SCF Done: -1009.04402695 Eh
Zero-point correction 0.336711 Eh
Thermal correction to Energy 0.356503 Eh
Thermal correction to Enthalpy 0.357447 Eh
Thermal correction to Gibbs Free Energy 0.286240 Eh
Sum of electronic and zero-point Energies -1008.707316 Eh
Sum of electronic and thermal Energies -1008.687524 Eh
Sum of electronic and thermal Enthalpies -1008.686580 Eh
Sum of electronic and thermal Free Energies -1008.757787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4958 2.9335 -0.5316 16.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3427 -101.9922 -117.1217 -4.8574 1.7513 1.4718

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