GENERAL INFO

Title: 000144222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77378
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: -460.102487606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4682 0.1979 0.5042 0.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5028 -61.6869 -68.6621 0.3374 -1.8160 0.1860

JOB |

Energies

Energy Value Units
SCF Done: -460.102488674 Eh
Zero-point correction 0.214436 Eh
Thermal correction to Energy 0.224008 Eh
Thermal correction to Enthalpy 0.224952 Eh
Thermal correction to Gibbs Free Energy 0.180690 Eh
Sum of electronic and zero-point Energies -459.888053 Eh
Sum of electronic and thermal Energies -459.878481 Eh
Sum of electronic and thermal Enthalpies -459.877536 Eh
Sum of electronic and thermal Free Energies -459.921798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4779 -0.2440 0.4742 0.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3119 -61.7050 -68.7426 0.2296 1.8283 0.3519

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