GENERAL INFO

Title: 000078654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52933
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: -408.519524698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0709 -0.1066 -0.7075 0.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6068 -63.3814 -65.7573 -0.2814 0.0779 -0.4133

JOB |

Energies

Energy Value Units
SCF Done: -408.519528625 Eh
Zero-point correction 0.266482 Eh
Thermal correction to Energy 0.277856 Eh
Thermal correction to Enthalpy 0.278800 Eh
Thermal correction to Gibbs Free Energy 0.228883 Eh
Sum of electronic and zero-point Energies -408.253047 Eh
Sum of electronic and thermal Energies -408.241673 Eh
Sum of electronic and thermal Enthalpies -408.240729 Eh
Sum of electronic and thermal Free Energies -408.290645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0750 -0.1041 0.7074 0.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5933 -63.3768 -65.7892 0.2783 0.1036 0.3853

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