GENERAL INFO

Title: 000056133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -463.793882985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9163 -0.6328 1.5324 1.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3425 -67.6422 -69.7116 -5.7871 4.0329 1.6242

JOB |

Energies

Energy Value Units
SCF Done: -463.793882071 Eh
Zero-point correction 0.282715 Eh
Thermal correction to Energy 0.296200 Eh
Thermal correction to Enthalpy 0.297144 Eh
Thermal correction to Gibbs Free Energy 0.240870 Eh
Sum of electronic and zero-point Energies -463.511167 Eh
Sum of electronic and thermal Energies -463.497682 Eh
Sum of electronic and thermal Enthalpies -463.496738 Eh
Sum of electronic and thermal Free Energies -463.553012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 0.6476 1.5270 1.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2546 -67.6669 -69.7485 -5.7542 -3.9189 -1.7024

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