GENERAL INFO

Title: 000103665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83554
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: -463.779641415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1435 1.3860 -0.3895 1.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0389 -67.0876 -69.8497 -4.3355 2.2883 -2.6548

JOB |

Energies

Energy Value Units
SCF Done: -463.779595971 Eh
Zero-point correction 0.282884 Eh
Thermal correction to Energy 0.295631 Eh
Thermal correction to Enthalpy 0.296575 Eh
Thermal correction to Gibbs Free Energy 0.242986 Eh
Sum of electronic and zero-point Energies -463.496712 Eh
Sum of electronic and thermal Energies -463.483965 Eh
Sum of electronic and thermal Enthalpies -463.483021 Eh
Sum of electronic and thermal Free Energies -463.536610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1257 1.4206 -0.3064 1.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8298 -66.9990 -70.1445 -4.5429 2.0265 -2.4587

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