GENERAL INFO

Title: 000022409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19157
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: -628.497727373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4764 0.7946 -1.5091 3.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4531 -81.3427 -87.4252 5.7393 -6.0975 2.5562

JOB |

Energies

Energy Value Units
SCF Done: -628.497724349 Eh
Zero-point correction 0.227248 Eh
Thermal correction to Energy 0.240569 Eh
Thermal correction to Enthalpy 0.241513 Eh
Thermal correction to Gibbs Free Energy 0.186421 Eh
Sum of electronic and zero-point Energies -628.270477 Eh
Sum of electronic and thermal Energies -628.257155 Eh
Sum of electronic and thermal Enthalpies -628.256211 Eh
Sum of electronic and thermal Free Energies -628.311303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5801 0.1658 -1.4665 3.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4948 -81.4959 -88.5997 2.2376 -5.1941 2.3660

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