GENERAL INFO

Title: 000058970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 2
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: -857.208472256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7911 -1.7884 -0.0067 7.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4905 -99.9623 -111.8499 -5.6670 0.9040 3.5933

JOB |

Energies

Energy Value Units
SCF Done: -857.208521204 Eh
Zero-point correction 0.293184 Eh
Thermal correction to Energy 0.309442 Eh
Thermal correction to Enthalpy 0.310386 Eh
Thermal correction to Gibbs Free Energy 0.248041 Eh
Sum of electronic and zero-point Energies -856.915337 Eh
Sum of electronic and thermal Energies -856.899080 Eh
Sum of electronic and thermal Enthalpies -856.898135 Eh
Sum of electronic and thermal Free Energies -856.960481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7487 1.7337 -0.9242 7.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2536 -99.0701 -113.1034 5.4744 -4.5499 -0.7127

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