GENERAL INFO

Title: 000025991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -465.622970853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 0.2386 0.0517 0.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0176 -55.1064 -54.9447 -0.0588 -0.0851 -0.0295

JOB |

Energies

Energy Value Units
SCF Done: -465.623022385 Eh
Zero-point correction 0.330136 Eh
Thermal correction to Energy 0.345188 Eh
Thermal correction to Enthalpy 0.346133 Eh
Thermal correction to Gibbs Free Energy 0.288476 Eh
Sum of electronic and zero-point Energies -465.292887 Eh
Sum of electronic and thermal Energies -465.277834 Eh
Sum of electronic and thermal Enthalpies -465.276890 Eh
Sum of electronic and thermal Free Energies -465.334546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.1568 0.0027 0.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
20.0163 -55.1149 -54.9397 -0.0018 0.0121 0.0004

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