GENERAL INFO

Title: 000080826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -460.211276309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9856 -0.0733 -0.6932 4.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3014 -59.5953 -69.3185 0.1273 -0.4467 -0.1333

JOB |

Energies

Energy Value Units
SCF Done: -460.211277702 Eh
Zero-point correction 0.214132 Eh
Thermal correction to Energy 0.226168 Eh
Thermal correction to Enthalpy 0.227112 Eh
Thermal correction to Gibbs Free Energy 0.175224 Eh
Sum of electronic and zero-point Energies -459.997146 Eh
Sum of electronic and thermal Energies -459.985110 Eh
Sum of electronic and thermal Enthalpies -459.984166 Eh
Sum of electronic and thermal Free Energies -460.036054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9810 -0.0424 0.7217 4.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7187 -59.5931 -69.3505 -0.1234 -0.3147 0.0188

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