GENERAL INFO

Title: 000272244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3
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: -629.645236718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6991 2.5391 3.6155 5.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0316 -89.2090 -88.1693 -9.9521 -9.9196 -0.4735

JOB |

Energies

Energy Value Units
SCF Done: -629.645223179 Eh
Zero-point correction 0.248362 Eh
Thermal correction to Energy 0.262102 Eh
Thermal correction to Enthalpy 0.263046 Eh
Thermal correction to Gibbs Free Energy 0.205255 Eh
Sum of electronic and zero-point Energies -629.396861 Eh
Sum of electronic and thermal Energies -629.383122 Eh
Sum of electronic and thermal Enthalpies -629.382177 Eh
Sum of electronic and thermal Free Energies -629.439968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8663 3.8821 1.8749 5.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7404 -89.3255 -87.4588 -13.3251 -3.7389 0.9982

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