GENERAL INFO

Title: 000246341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2
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: -460.129948447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3061 0.1229 -0.0417 4.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9698 -65.8702 -63.7710 -4.8203 2.9386 0.5447

JOB |

Energies

Energy Value Units
SCF Done: -460.129959931 Eh
Zero-point correction 0.209442 Eh
Thermal correction to Energy 0.222479 Eh
Thermal correction to Enthalpy 0.223423 Eh
Thermal correction to Gibbs Free Energy 0.168465 Eh
Sum of electronic and zero-point Energies -459.920518 Eh
Sum of electronic and thermal Energies -459.907481 Eh
Sum of electronic and thermal Enthalpies -459.906537 Eh
Sum of electronic and thermal Free Energies -459.961495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2904 0.3245 0.2185 4.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8611 -66.3928 -64.0381 6.0391 3.9713 -0.8992

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