GENERAL INFO

Title: 000076714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -464.989808688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5627 -0.3300 0.4199 0.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5761 -71.3512 -70.8124 -3.8017 6.1092 1.6729

JOB |

Energies

Energy Value Units
SCF Done: -464.989690997 Eh
Zero-point correction 0.301793 Eh
Thermal correction to Energy 0.317047 Eh
Thermal correction to Enthalpy 0.317991 Eh
Thermal correction to Gibbs Free Energy 0.260057 Eh
Sum of electronic and zero-point Energies -464.687898 Eh
Sum of electronic and thermal Energies -464.672644 Eh
Sum of electronic and thermal Enthalpies -464.671700 Eh
Sum of electronic and thermal Free Energies -464.729634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6156 -0.3124 -0.3529 0.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9765 -72.0003 -71.7787 4.3293 6.4564 -2.3917

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