GENERAL INFO

Title: 000087442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -423.322033120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3341 -1.9529 -2.2219 4.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2451 -66.1972 -63.9018 -9.1020 -3.1215 -3.9765

JOB |

Energies

Energy Value Units
SCF Done: -423.322102274 Eh
Zero-point correction 0.227873 Eh
Thermal correction to Energy 0.240714 Eh
Thermal correction to Enthalpy 0.241658 Eh
Thermal correction to Gibbs Free Energy 0.187782 Eh
Sum of electronic and zero-point Energies -423.094230 Eh
Sum of electronic and thermal Energies -423.081389 Eh
Sum of electronic and thermal Enthalpies -423.080445 Eh
Sum of electronic and thermal Free Energies -423.134320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8146 -2.7124 2.1425 4.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2705 -71.6130 -63.7909 9.7622 -2.1566 4.7317

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