GENERAL INFO

Title: 000074257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3
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: -628.451157792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -5.2420 -3.1646 6.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2154 -92.2554 -90.5167 -0.0025 0.0217 -2.0474

JOB |

Energies

Energy Value Units
SCF Done: -628.451174520 Eh
Zero-point correction 0.226505 Eh
Thermal correction to Energy 0.239550 Eh
Thermal correction to Enthalpy 0.240494 Eh
Thermal correction to Gibbs Free Energy 0.183580 Eh
Sum of electronic and zero-point Energies -628.224670 Eh
Sum of electronic and thermal Energies -628.211624 Eh
Sum of electronic and thermal Enthalpies -628.210680 Eh
Sum of electronic and thermal Free Energies -628.267595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -6.0072 -1.1862 6.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2174 -93.5173 -89.3047 -0.0030 0.0102 -0.7689

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