GENERAL INFO

Title: 000074295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42285
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: -460.189162494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6267 -3.0076 1.9287 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0518 -70.0503 -65.5602 20.6911 3.5434 0.7140

JOB |

Energies

Energy Value Units
SCF Done: -460.189171656 Eh
Zero-point correction 0.211283 Eh
Thermal correction to Energy 0.224413 Eh
Thermal correction to Enthalpy 0.225357 Eh
Thermal correction to Gibbs Free Energy 0.169142 Eh
Sum of electronic and zero-point Energies -459.977889 Eh
Sum of electronic and thermal Energies -459.964758 Eh
Sum of electronic and thermal Enthalpies -459.963814 Eh
Sum of electronic and thermal Free Energies -460.020029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6632 -2.8288 2.1380 4.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4984 -70.8952 -65.8431 21.3813 2.5011 1.0949

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