GENERAL INFO

Title: 000056416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 3
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: -932.398728280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6515 10.7325 -0.5426 11.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6062 -123.0352 -118.4190 -6.4890 5.3644 1.4929

JOB |

Energies

Energy Value Units
SCF Done: -932.398688983 Eh
Zero-point correction 0.293278 Eh
Thermal correction to Energy 0.313155 Eh
Thermal correction to Enthalpy 0.314100 Eh
Thermal correction to Gibbs Free Energy 0.243787 Eh
Sum of electronic and zero-point Energies -932.105411 Eh
Sum of electronic and thermal Energies -932.085534 Eh
Sum of electronic and thermal Enthalpies -932.084589 Eh
Sum of electronic and thermal Free Energies -932.154902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0424 10.2944 -0.4427 11.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7584 -122.5974 -118.7985 -11.8313 3.5093 1.8493

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