GENERAL INFO

Title: 000029996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -409.715860125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.4234 -0.8982 0.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9036 -66.9171 -65.3615 0.2217 1.7056 -1.8720

JOB |

Energies

Energy Value Units
SCF Done: -409.715846760 Eh
Zero-point correction 0.285904 Eh
Thermal correction to Energy 0.299943 Eh
Thermal correction to Enthalpy 0.300887 Eh
Thermal correction to Gibbs Free Energy 0.243986 Eh
Sum of electronic and zero-point Energies -409.429943 Eh
Sum of electronic and thermal Energies -409.415904 Eh
Sum of electronic and thermal Enthalpies -409.414960 Eh
Sum of electronic and thermal Free Energies -409.471861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.3935 0.9116 0.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8992 -66.8030 -65.5032 -0.1593 -1.7030 -1.9407

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