GENERAL INFO

Title: 000170284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102491
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: -446.570019132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9397 2.4576 2.7944 4.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0206 -73.6740 -70.6324 -9.4993 -10.1433 -2.5738

JOB |

Energies

Energy Value Units
SCF Done: -446.569945139 Eh
Zero-point correction 0.267321 Eh
Thermal correction to Energy 0.281612 Eh
Thermal correction to Enthalpy 0.282556 Eh
Thermal correction to Gibbs Free Energy 0.224944 Eh
Sum of electronic and zero-point Energies -446.302625 Eh
Sum of electronic and thermal Energies -446.288333 Eh
Sum of electronic and thermal Enthalpies -446.287389 Eh
Sum of electronic and thermal Free Energies -446.345002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8032 1.9811 -3.2304 4.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6186 -73.2860 -72.3591 8.1313 -12.3786 3.6374

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