GENERAL INFO

Title: 000046832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.583626173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2580 0.4832 -0.6539 0.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3507 -67.4474 -71.7095 -0.3039 -0.7676 0.8201

JOB |

Energies

Energy Value Units
SCF Done: -446.583598912 Eh
Zero-point correction 0.272596 Eh
Thermal correction to Energy 0.283682 Eh
Thermal correction to Enthalpy 0.284626 Eh
Thermal correction to Gibbs Free Energy 0.237577 Eh
Sum of electronic and zero-point Energies -446.311003 Eh
Sum of electronic and thermal Energies -446.299917 Eh
Sum of electronic and thermal Enthalpies -446.298973 Eh
Sum of electronic and thermal Free Energies -446.346022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2544 -0.5062 0.6376 0.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4076 -67.5013 -71.6364 0.1874 0.7998 0.9640

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