GENERAL INFO

Title: 000040151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -499.441838488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3538 0.9906 -1.2212 1.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0337 -69.6126 -75.1402 -3.8489 5.4966 1.9602

JOB |

Energies

Energy Value Units
SCF Done: -499.441827239 Eh
Zero-point correction 0.241900 Eh
Thermal correction to Energy 0.255108 Eh
Thermal correction to Enthalpy 0.256052 Eh
Thermal correction to Gibbs Free Energy 0.201649 Eh
Sum of electronic and zero-point Energies -499.199927 Eh
Sum of electronic and thermal Energies -499.186720 Eh
Sum of electronic and thermal Enthalpies -499.185775 Eh
Sum of electronic and thermal Free Energies -499.240178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3303 0.2584 1.5565 1.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2428 -69.3070 -75.4162 0.6374 6.8109 1.3322

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