GENERAL INFO

Title: 000160248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102202
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: -446.540522500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4680 -0.8074 0.3406 1.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8279 -71.8167 -66.0818 -5.4860 3.5942 3.0883

JOB |

Energies

Energy Value Units
SCF Done: -446.540499300 Eh
Zero-point correction 0.266739 Eh
Thermal correction to Energy 0.281486 Eh
Thermal correction to Enthalpy 0.282430 Eh
Thermal correction to Gibbs Free Energy 0.223157 Eh
Sum of electronic and zero-point Energies -446.273761 Eh
Sum of electronic and thermal Energies -446.259013 Eh
Sum of electronic and thermal Enthalpies -446.258069 Eh
Sum of electronic and thermal Free Energies -446.317343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4646 -0.6723 -0.5705 1.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3248 -70.6918 -67.5454 4.4270 5.2063 -3.5806

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