GENERAL INFO

Title: 000080551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50571
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: -460.212118761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0065 -0.2495 0.0214 1.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5446 -69.4227 -66.9193 7.0248 2.6551 2.1220

JOB |

Energies

Energy Value Units
SCF Done: -460.212113708 Eh
Zero-point correction 0.213896 Eh
Thermal correction to Energy 0.225320 Eh
Thermal correction to Enthalpy 0.226264 Eh
Thermal correction to Gibbs Free Energy 0.174930 Eh
Sum of electronic and zero-point Energies -459.998218 Eh
Sum of electronic and thermal Energies -459.986794 Eh
Sum of electronic and thermal Enthalpies -459.985850 Eh
Sum of electronic and thermal Free Energies -460.037183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0097 0.2011 0.1265 1.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2354 -67.0689 -69.0562 7.5123 0.7317 -2.2766

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