GENERAL INFO

Title: 000252837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N
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: -446.571145765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -4.0360 0.4657 4.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2595 -81.4504 -69.1539 -0.0187 0.0003 0.4003

JOB |

Energies

Energy Value Units
SCF Done: -446.571154179 Eh
Zero-point correction 0.267882 Eh
Thermal correction to Energy 0.282317 Eh
Thermal correction to Enthalpy 0.283261 Eh
Thermal correction to Gibbs Free Energy 0.225352 Eh
Sum of electronic and zero-point Energies -446.303272 Eh
Sum of electronic and thermal Energies -446.288837 Eh
Sum of electronic and thermal Enthalpies -446.287893 Eh
Sum of electronic and thermal Free Energies -446.345802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.0068 0.6721 4.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2596 -82.1478 -69.2559 -0.0019 0.0003 1.1781

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