GENERAL INFO

Title: 000025285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -541.110752633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9478 2.7560 -1.4648 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8623 -83.9340 -82.5948 12.7133 -3.9934 0.8431

JOB |

Energies

Energy Value Units
SCF Done: -541.110750704 Eh
Zero-point correction 0.314405 Eh
Thermal correction to Energy 0.330480 Eh
Thermal correction to Enthalpy 0.331424 Eh
Thermal correction to Gibbs Free Energy 0.268106 Eh
Sum of electronic and zero-point Energies -540.796345 Eh
Sum of electronic and thermal Energies -540.780270 Eh
Sum of electronic and thermal Enthalpies -540.779326 Eh
Sum of electronic and thermal Free Energies -540.842645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9649 2.8004 -1.3660 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2883 -83.9118 -82.5913 13.2552 -3.7603 0.8417

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