GENERAL INFO

Title: 000010415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7611
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: -409.713696200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9402 0.3725 0.3037 1.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9243 -67.1163 -64.6228 -1.3988 0.5637 -0.3853

JOB |

Energies

Energy Value Units
SCF Done: -409.713674252 Eh
Zero-point correction 0.284858 Eh
Thermal correction to Energy 0.298825 Eh
Thermal correction to Enthalpy 0.299769 Eh
Thermal correction to Gibbs Free Energy 0.243729 Eh
Sum of electronic and zero-point Energies -409.428816 Eh
Sum of electronic and thermal Energies -409.414849 Eh
Sum of electronic and thermal Enthalpies -409.413905 Eh
Sum of electronic and thermal Free Energies -409.469945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9522 -0.3365 -0.3077 1.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0313 -67.0006 -64.6942 1.4984 -0.4451 -0.5056

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