GENERAL INFO

Title: 000071679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 7
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: -815.153841636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3970 2.1116 -0.0835 2.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5191 -110.8267 -110.8715 0.3706 -1.2692 0.0901

JOB |

Energies

Energy Value Units
SCF Done: -815.153841257 Eh
Zero-point correction 0.351471 Eh
Thermal correction to Energy 0.372788 Eh
Thermal correction to Enthalpy 0.373732 Eh
Thermal correction to Gibbs Free Energy 0.300097 Eh
Sum of electronic and zero-point Energies -814.802370 Eh
Sum of electronic and thermal Energies -814.781053 Eh
Sum of electronic and thermal Enthalpies -814.780109 Eh
Sum of electronic and thermal Free Energies -814.853744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3843 -2.1147 0.0601 2.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5119 -110.7836 -110.8636 -0.5315 1.2938 0.0166

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