GENERAL INFO

Title: 000045187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28325
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: -407.326438036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9690 -0.4895 0.3246 1.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1076 -60.6037 -63.5440 -0.2294 -2.2685 0.1925

JOB |

Energies

Energy Value Units
SCF Done: -407.326471825 Eh
Zero-point correction 0.244760 Eh
Thermal correction to Energy 0.254702 Eh
Thermal correction to Enthalpy 0.255646 Eh
Thermal correction to Gibbs Free Energy 0.211051 Eh
Sum of electronic and zero-point Energies -407.081711 Eh
Sum of electronic and thermal Energies -407.071770 Eh
Sum of electronic and thermal Enthalpies -407.070826 Eh
Sum of electronic and thermal Free Energies -407.115421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9789 -0.4478 0.3538 1.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9484 -60.6246 -63.6374 -0.4805 -2.3047 0.0413

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