GENERAL INFO

Title: 000177921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1
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: -409.716271094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0679 0.8331 -0.6597 1.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9887 -65.3613 -67.6938 0.5790 -0.0785 0.9702

JOB |

Energies

Energy Value Units
SCF Done: -409.716247432 Eh
Zero-point correction 0.285773 Eh
Thermal correction to Energy 0.299636 Eh
Thermal correction to Enthalpy 0.300580 Eh
Thermal correction to Gibbs Free Energy 0.244717 Eh
Sum of electronic and zero-point Energies -409.430474 Eh
Sum of electronic and thermal Energies -409.416612 Eh
Sum of electronic and thermal Enthalpies -409.415668 Eh
Sum of electronic and thermal Free Energies -409.471531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0894 -0.8305 0.6604 1.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9669 -65.3293 -67.7045 -0.5634 0.0340 0.9567

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