GENERAL INFO

Title: 000294912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O4
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: -1008.84471465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6000 0.2997 3.3487 5.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0935 -114.5316 -132.5947 0.8846 -11.3728 -3.1105

JOB |

Energies

Energy Value Units
SCF Done: -1008.84475036 Eh
Zero-point correction 0.322061 Eh
Thermal correction to Energy 0.343395 Eh
Thermal correction to Enthalpy 0.344339 Eh
Thermal correction to Gibbs Free Energy 0.268948 Eh
Sum of electronic and zero-point Energies -1008.522689 Eh
Sum of electronic and thermal Energies -1008.501355 Eh
Sum of electronic and thermal Enthalpies -1008.500411 Eh
Sum of electronic and thermal Free Energies -1008.575802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6468 3.0762 -1.1876 5.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6588 -129.2547 -117.5058 -10.1731 2.1547 7.3916

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