GENERAL INFO

Title: 000294239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190150
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: -629.662677681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4756 3.8289 0.1511 3.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9890 -82.2194 -92.9067 -4.1318 -2.8881 -0.1164

JOB |

Energies

Energy Value Units
SCF Done: -629.662728889 Eh
Zero-point correction 0.251412 Eh
Thermal correction to Energy 0.264309 Eh
Thermal correction to Enthalpy 0.265253 Eh
Thermal correction to Gibbs Free Energy 0.212619 Eh
Sum of electronic and zero-point Energies -629.411317 Eh
Sum of electronic and thermal Energies -629.398420 Eh
Sum of electronic and thermal Enthalpies -629.397476 Eh
Sum of electronic and thermal Free Energies -629.450110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3367 -3.8448 -0.1169 3.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2006 -82.4643 -93.0343 4.4933 2.3135 -0.3104

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