GENERAL INFO

Title: 000119036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89301
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: -407.334371217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0391 0.7033 0.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8319 -61.9068 -64.2283 0.0000 -0.0001 -0.3271

JOB |

Energies

Energy Value Units
SCF Done: -407.334365962 Eh
Zero-point correction 0.246763 Eh
Thermal correction to Energy 0.255813 Eh
Thermal correction to Enthalpy 0.256757 Eh
Thermal correction to Gibbs Free Energy 0.213378 Eh
Sum of electronic and zero-point Energies -407.087603 Eh
Sum of electronic and thermal Energies -407.078553 Eh
Sum of electronic and thermal Enthalpies -407.077609 Eh
Sum of electronic and thermal Free Energies -407.120988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0319 0.7037 0.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8319 -61.9006 -64.2505 0.0000 -0.0001 -0.3048

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