GENERAL INFO

Title: 000292623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O
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: -707.226538991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7097 3.5373 0.0044 5.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8089 -95.8796 -99.3737 -1.5003 -1.4374 -2.9422

JOB |

Energies

Energy Value Units
SCF Done: -707.226524533 Eh
Zero-point correction 0.297794 Eh
Thermal correction to Energy 0.314417 Eh
Thermal correction to Enthalpy 0.315362 Eh
Thermal correction to Gibbs Free Energy 0.251206 Eh
Sum of electronic and zero-point Energies -706.928730 Eh
Sum of electronic and thermal Energies -706.912107 Eh
Sum of electronic and thermal Enthalpies -706.911163 Eh
Sum of electronic and thermal Free Energies -706.975319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4988 3.8007 -0.1127 5.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6023 -96.2808 -99.1945 -1.9598 -1.2517 -3.1113

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