GENERAL INFO

Title: 000138955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -407.312463220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 -0.0913 -0.2713 1.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4823 -59.9859 -65.7981 0.1096 0.1048 -0.4286

JOB |

Energies

Energy Value Units
SCF Done: -407.312522464 Eh
Zero-point correction 0.243602 Eh
Thermal correction to Energy 0.254556 Eh
Thermal correction to Enthalpy 0.255501 Eh
Thermal correction to Gibbs Free Energy 0.206838 Eh
Sum of electronic and zero-point Energies -407.068920 Eh
Sum of electronic and thermal Energies -407.057966 Eh
Sum of electronic and thermal Enthalpies -407.057022 Eh
Sum of electronic and thermal Free Energies -407.105684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6543 -0.1117 -0.2613 1.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4831 -60.2352 -65.5006 0.0782 -0.0472 -1.2535

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