GENERAL INFO

Title: 000066797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 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: -543.479179051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2658 -1.0702 0.5774 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4228 -85.5928 -85.9493 2.6537 -0.0526 -1.2706

JOB |

Energies

Energy Value Units
SCF Done: -543.479195601 Eh
Zero-point correction 0.355778 Eh
Thermal correction to Energy 0.373854 Eh
Thermal correction to Enthalpy 0.374798 Eh
Thermal correction to Gibbs Free Energy 0.309556 Eh
Sum of electronic and zero-point Energies -543.123418 Eh
Sum of electronic and thermal Energies -543.105341 Eh
Sum of electronic and thermal Enthalpies -543.104397 Eh
Sum of electronic and thermal Free Energies -543.169640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3754 -1.1526 -0.2827 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8093 -84.6893 -86.6182 -2.7351 0.4719 1.0349

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