GENERAL INFO

Title: 000013738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 1
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: -783.270718761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0914 1.9903 -0.3022 2.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7918 -109.0199 -109.8840 -1.1955 -2.3159 1.1180

JOB |

Energies

Energy Value Units
SCF Done: -783.270683217 Eh
Zero-point correction 0.306477 Eh
Thermal correction to Energy 0.324596 Eh
Thermal correction to Enthalpy 0.325541 Eh
Thermal correction to Gibbs Free Energy 0.256636 Eh
Sum of electronic and zero-point Energies -782.964206 Eh
Sum of electronic and thermal Energies -782.946087 Eh
Sum of electronic and thermal Enthalpies -782.945143 Eh
Sum of electronic and thermal Free Energies -783.014048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0706 1.8133 0.8978 2.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2062 -108.4634 -110.7712 1.8377 -0.9250 -0.7851

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