GENERAL INFO

Title: 000087637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55738
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: -460.228750248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6810 -0.4104 -0.0051 0.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0404 -70.1697 -67.7031 -5.9565 -0.7106 1.8468

JOB |

Energies

Energy Value Units
SCF Done: -460.228752445 Eh
Zero-point correction 0.212079 Eh
Thermal correction to Energy 0.223407 Eh
Thermal correction to Enthalpy 0.224351 Eh
Thermal correction to Gibbs Free Energy 0.174431 Eh
Sum of electronic and zero-point Energies -460.016673 Eh
Sum of electronic and thermal Energies -460.005345 Eh
Sum of electronic and thermal Enthalpies -460.004401 Eh
Sum of electronic and thermal Free Energies -460.054321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6765 -0.4176 0.0042 0.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0707 -70.2130 -67.8044 -5.9321 -0.5594 1.8884

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