GENERAL INFO

Title: 000136912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -539.920653949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7535 0.7495 -0.0006 2.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2848 -80.4784 -83.6099 -5.1442 0.0018 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -539.920652140 Eh
Zero-point correction 0.289918 Eh
Thermal correction to Energy 0.304336 Eh
Thermal correction to Enthalpy 0.305280 Eh
Thermal correction to Gibbs Free Energy 0.249885 Eh
Sum of electronic and zero-point Energies -539.630734 Eh
Sum of electronic and thermal Energies -539.616316 Eh
Sum of electronic and thermal Enthalpies -539.615372 Eh
Sum of electronic and thermal Free Energies -539.670767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7462 -0.7760 -0.0001 2.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2906 -80.6192 -83.6099 -5.1824 0.0004 -0.0003

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