GENERAL INFO

Title: 000122594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91858
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: -460.228755075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3171 0.4279 -0.1636 0.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5679 -68.9012 -67.6459 -6.0663 -0.6428 1.6906

JOB |

Energies

Energy Value Units
SCF Done: -460.228775227 Eh
Zero-point correction 0.212037 Eh
Thermal correction to Energy 0.223393 Eh
Thermal correction to Enthalpy 0.224337 Eh
Thermal correction to Gibbs Free Energy 0.174269 Eh
Sum of electronic and zero-point Energies -460.016739 Eh
Sum of electronic and thermal Energies -460.005382 Eh
Sum of electronic and thermal Enthalpies -460.004438 Eh
Sum of electronic and thermal Free Energies -460.054506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3128 0.4213 0.1875 0.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7429 -68.6309 -67.8402 6.1166 -0.2996 -1.7455

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