GENERAL INFO

Title: 000016715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12224
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: -407.318683192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0906 1.8654 -0.0665 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3066 -64.0115 -62.0119 9.0233 -0.4063 0.0975

JOB |

Energies

Energy Value Units
SCF Done: -407.318685548 Eh
Zero-point correction 0.240498 Eh
Thermal correction to Energy 0.253398 Eh
Thermal correction to Enthalpy 0.254343 Eh
Thermal correction to Gibbs Free Energy 0.200062 Eh
Sum of electronic and zero-point Energies -407.078187 Eh
Sum of electronic and thermal Energies -407.065287 Eh
Sum of electronic and thermal Enthalpies -407.064343 Eh
Sum of electronic and thermal Free Energies -407.118623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0657 1.9202 0.0038 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1698 -64.3331 -62.0074 -10.0423 -0.0218 0.0001

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