GENERAL INFO

Title: 000068282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2
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: -457.811017369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2576 2.5336 -0.3740 3.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9693 -62.3092 -67.4433 -6.8764 -3.2054 -2.2802

JOB |

Energies

Energy Value Units
SCF Done: -457.811011145 Eh
Zero-point correction 0.171279 Eh
Thermal correction to Energy 0.180372 Eh
Thermal correction to Enthalpy 0.181316 Eh
Thermal correction to Gibbs Free Energy 0.136552 Eh
Sum of electronic and zero-point Energies -457.639733 Eh
Sum of electronic and thermal Energies -457.630639 Eh
Sum of electronic and thermal Enthalpies -457.629695 Eh
Sum of electronic and thermal Free Energies -457.674459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2439 2.5337 0.4487 3.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3737 -62.6614 -67.2950 7.2810 -2.9961 2.4040

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