GENERAL INFO

Title: 000200270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -705.974951187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2732 -0.8921 -0.3916 1.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3418 -87.0526 -98.8211 7.3057 -2.9661 0.1101

JOB |

Energies

Energy Value Units
SCF Done: -705.974990084 Eh
Zero-point correction 0.273363 Eh
Thermal correction to Energy 0.288934 Eh
Thermal correction to Enthalpy 0.289878 Eh
Thermal correction to Gibbs Free Energy 0.229083 Eh
Sum of electronic and zero-point Energies -705.701627 Eh
Sum of electronic and thermal Energies -705.686057 Eh
Sum of electronic and thermal Enthalpies -705.685112 Eh
Sum of electronic and thermal Free Energies -705.745907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2943 0.8561 0.4517 1.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6799 -87.6928 -98.8551 -7.2970 2.0679 0.9814

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