GENERAL INFO

Title: 000007608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -408.517945151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9897 -0.3708 0.0402 1.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9924 -64.9866 -63.3330 -0.6622 -1.5898 -0.4940

JOB |

Energies

Energy Value Units
SCF Done: -408.517975565 Eh
Zero-point correction 0.265225 Eh
Thermal correction to Energy 0.277417 Eh
Thermal correction to Enthalpy 0.278361 Eh
Thermal correction to Gibbs Free Energy 0.225402 Eh
Sum of electronic and zero-point Energies -408.252750 Eh
Sum of electronic and thermal Energies -408.240558 Eh
Sum of electronic and thermal Enthalpies -408.239614 Eh
Sum of electronic and thermal Free Energies -408.292574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9945 -0.3515 -0.0761 1.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1405 -65.0708 -63.2664 0.9162 -1.4928 0.2637

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