GENERAL INFO

Title: 000068955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42936
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: -628.454229778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -2.8395 -2.8052 3.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4605 -82.5324 -88.5699 0.0154 -0.0589 4.3716

JOB |

Energies

Energy Value Units
SCF Done: -628.454202819 Eh
Zero-point correction 0.226785 Eh
Thermal correction to Energy 0.239747 Eh
Thermal correction to Enthalpy 0.240692 Eh
Thermal correction to Gibbs Free Energy 0.184234 Eh
Sum of electronic and zero-point Energies -628.227418 Eh
Sum of electronic and thermal Energies -628.214455 Eh
Sum of electronic and thermal Enthalpies -628.213511 Eh
Sum of electronic and thermal Free Energies -628.269968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -3.9795 0.3095 3.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4612 -80.5994 -90.4213 -0.0033 -0.0188 2.6072

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