GENERAL INFO

Title: 000145046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -501.808952338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3084 -0.8235 -0.1618 0.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0925 -77.3779 -73.2115 -2.1174 -0.4943 0.6627

JOB |

Energies

Energy Value Units
SCF Done: -501.808925833 Eh
Zero-point correction 0.290879 Eh
Thermal correction to Energy 0.302453 Eh
Thermal correction to Enthalpy 0.303397 Eh
Thermal correction to Gibbs Free Energy 0.254166 Eh
Sum of electronic and zero-point Energies -501.518047 Eh
Sum of electronic and thermal Energies -501.506473 Eh
Sum of electronic and thermal Enthalpies -501.505529 Eh
Sum of electronic and thermal Free Energies -501.554759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 -0.8406 -0.1647 0.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8363 -77.6568 -73.2162 -1.9766 -0.5503 0.6085

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