GENERAL INFO

Title: 000266162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2
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: -541.072872319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3278 -1.2919 0.5094 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4226 -83.1883 -82.8229 5.5804 -0.2121 3.0900

JOB |

Energies

Energy Value Units
SCF Done: -541.072817451 Eh
Zero-point correction 0.311869 Eh
Thermal correction to Energy 0.326960 Eh
Thermal correction to Enthalpy 0.327905 Eh
Thermal correction to Gibbs Free Energy 0.270699 Eh
Sum of electronic and zero-point Energies -540.760948 Eh
Sum of electronic and thermal Energies -540.745857 Eh
Sum of electronic and thermal Enthalpies -540.744913 Eh
Sum of electronic and thermal Free Energies -540.802119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0913 -1.6428 0.5221 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4879 -84.7838 -83.3497 5.7029 -0.2227 2.9878

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