GENERAL INFO

Title: 000046299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31341
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: -460.192230680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2480 -1.3483 -0.8617 1.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3739 -72.7569 -63.3999 -5.3365 -1.0082 1.9100

JOB |

Energies

Energy Value Units
SCF Done: -460.192223834 Eh
Zero-point correction 0.215047 Eh
Thermal correction to Energy 0.226340 Eh
Thermal correction to Enthalpy 0.227285 Eh
Thermal correction to Gibbs Free Energy 0.177759 Eh
Sum of electronic and zero-point Energies -459.977177 Eh
Sum of electronic and thermal Energies -459.965883 Eh
Sum of electronic and thermal Enthalpies -459.964939 Eh
Sum of electronic and thermal Free Energies -460.014465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2537 1.2667 0.9766 1.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3915 -72.8263 -63.2327 5.1510 1.2594 1.0241

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