GENERAL INFO

Title: 000070302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -461.379958334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6887 -0.5017 -0.5847 4.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7846 -65.2873 -67.1400 -2.2676 -1.0050 -0.5312

JOB |

Energies

Energy Value Units
SCF Done: -461.379918888 Eh
Zero-point correction 0.237198 Eh
Thermal correction to Energy 0.248900 Eh
Thermal correction to Enthalpy 0.249844 Eh
Thermal correction to Gibbs Free Energy 0.197921 Eh
Sum of electronic and zero-point Energies -461.142721 Eh
Sum of electronic and thermal Energies -461.131019 Eh
Sum of electronic and thermal Enthalpies -461.130075 Eh
Sum of electronic and thermal Free Energies -461.181998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7266 0.3820 0.3155 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3714 -65.3142 -66.9443 1.1681 -0.4945 -0.6782

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