GENERAL INFO

Title: 000211083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126598
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: -446.577162541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4886 0.5196 1.0679 1.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5975 -69.2742 -70.9216 -1.7010 -3.0084 -0.7456

JOB |

Energies

Energy Value Units
SCF Done: -446.577165813 Eh
Zero-point correction 0.271574 Eh
Thermal correction to Energy 0.283329 Eh
Thermal correction to Enthalpy 0.284273 Eh
Thermal correction to Gibbs Free Energy 0.236057 Eh
Sum of electronic and zero-point Energies -446.305592 Eh
Sum of electronic and thermal Energies -446.293837 Eh
Sum of electronic and thermal Enthalpies -446.292893 Eh
Sum of electronic and thermal Free Energies -446.341109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4841 0.4713 1.0919 1.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6097 -69.2828 -70.9661 -1.5426 -3.1043 -0.7438

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