GENERAL INFO

Title: 000163827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -458.982895080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8306 -0.6145 -0.7835 3.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2637 -65.5909 -65.0667 -5.2932 -7.2995 0.6583

JOB |

Energies

Energy Value Units
SCF Done: -458.982902688 Eh
Zero-point correction 0.192375 Eh
Thermal correction to Energy 0.202293 Eh
Thermal correction to Enthalpy 0.203237 Eh
Thermal correction to Gibbs Free Energy 0.156341 Eh
Sum of electronic and zero-point Energies -458.790528 Eh
Sum of electronic and thermal Energies -458.780610 Eh
Sum of electronic and thermal Enthalpies -458.779665 Eh
Sum of electronic and thermal Free Energies -458.826562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8303 0.6370 -0.7659 3.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1412 -64.9640 -65.6176 6.4790 -6.3708 -0.7388

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