GENERAL INFO

Title: 000088962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -707.223970806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7253 -0.8312 2.6119 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3359 -98.7432 -100.3815 0.4749 -4.8793 1.3740

JOB |

Energies

Energy Value Units
SCF Done: -707.224006059 Eh
Zero-point correction 0.295768 Eh
Thermal correction to Energy 0.313082 Eh
Thermal correction to Enthalpy 0.314026 Eh
Thermal correction to Gibbs Free Energy 0.247937 Eh
Sum of electronic and zero-point Energies -706.928238 Eh
Sum of electronic and thermal Energies -706.910924 Eh
Sum of electronic and thermal Enthalpies -706.909980 Eh
Sum of electronic and thermal Free Energies -706.976069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7413 0.6568 -2.6506 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6698 -98.5863 -100.4012 -1.4878 4.1748 1.1105

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