GENERAL INFO

Title: 000002687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -934.833720284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0171 3.4089 -3.6916 5.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7984 -115.8235 -128.6310 -9.4340 12.8405 5.0723

JOB |

Energies

Energy Value Units
SCF Done: -934.833757795 Eh
Zero-point correction 0.338813 Eh
Thermal correction to Energy 0.359524 Eh
Thermal correction to Enthalpy 0.360468 Eh
Thermal correction to Gibbs Free Energy 0.287513 Eh
Sum of electronic and zero-point Energies -934.494945 Eh
Sum of electronic and thermal Energies -934.474234 Eh
Sum of electronic and thermal Enthalpies -934.473289 Eh
Sum of electronic and thermal Free Energies -934.546244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6572 -4.4228 -2.6480 5.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0323 -121.9758 -124.2473 -12.0479 -9.8198 -7.9399

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