GENERAL INFO

Title: 000113047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87769
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: -460.243611077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4095 -1.4220 0.0058 2.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2976 -56.2547 -73.3022 4.0346 0.0323 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -460.243595265 Eh
Zero-point correction 0.213488 Eh
Thermal correction to Energy 0.225857 Eh
Thermal correction to Enthalpy 0.226801 Eh
Thermal correction to Gibbs Free Energy 0.175619 Eh
Sum of electronic and zero-point Energies -460.030107 Eh
Sum of electronic and thermal Energies -460.017739 Eh
Sum of electronic and thermal Enthalpies -460.016794 Eh
Sum of electronic and thermal Free Energies -460.067976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3529 -1.4758 -0.0058 2.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2877 -56.6639 -73.3018 -4.1549 0.0423 -0.0152

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