GENERAL INFO

Title: 000047214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -782.349754609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5130 -1.9148 1.2564 2.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7696 -94.0929 -106.9967 -1.3587 9.0648 5.1789

JOB |

Energies

Energy Value Units
SCF Done: -782.349788314 Eh
Zero-point correction 0.298737 Eh
Thermal correction to Energy 0.318066 Eh
Thermal correction to Enthalpy 0.319010 Eh
Thermal correction to Gibbs Free Energy 0.250136 Eh
Sum of electronic and zero-point Energies -782.051051 Eh
Sum of electronic and thermal Energies -782.031722 Eh
Sum of electronic and thermal Enthalpies -782.030778 Eh
Sum of electronic and thermal Free Energies -782.099652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5262 1.7528 -1.4701 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2431 -93.1786 -108.4094 1.0307 -7.9615 3.4345

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