GENERAL INFO

Title: 000245838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N
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: -445.341199969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5627 1.1828 -0.0400 1.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0018 -72.6558 -67.7311 -1.0699 0.9901 -1.0779

JOB |

Energies

Energy Value Units
SCF Done: -445.341258377 Eh
Zero-point correction 0.247683 Eh
Thermal correction to Energy 0.259328 Eh
Thermal correction to Enthalpy 0.260272 Eh
Thermal correction to Gibbs Free Energy 0.211944 Eh
Sum of electronic and zero-point Energies -445.093575 Eh
Sum of electronic and thermal Energies -445.081931 Eh
Sum of electronic and thermal Enthalpies -445.080986 Eh
Sum of electronic and thermal Free Energies -445.129314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4690 1.2237 -0.0424 1.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8427 -72.6794 -67.7234 -0.3049 1.0451 -1.0517

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