GENERAL INFO

Title: 000242212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2
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: -457.797802852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5848 -2.5190 -2.1589 4.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6769 -63.7327 -65.0492 8.4464 11.6511 0.4146

JOB |

Energies

Energy Value Units
SCF Done: -457.797788045 Eh
Zero-point correction 0.168987 Eh
Thermal correction to Energy 0.179351 Eh
Thermal correction to Enthalpy 0.180295 Eh
Thermal correction to Gibbs Free Energy 0.131314 Eh
Sum of electronic and zero-point Energies -457.628801 Eh
Sum of electronic and thermal Energies -457.618437 Eh
Sum of electronic and thermal Enthalpies -457.617493 Eh
Sum of electronic and thermal Free Energies -457.666474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8102 -3.0908 0.4875 4.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8261 -61.5553 -65.9891 -12.2004 5.9831 1.5830

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