GENERAL INFO

Title: 000144080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77477
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: -446.573605142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1045 0.7627 0.2210 0.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7681 -70.8526 -68.7590 -1.0184 -0.0506 -1.0051

JOB |

Energies

Energy Value Units
SCF Done: -446.573615139 Eh
Zero-point correction 0.274905 Eh
Thermal correction to Energy 0.285530 Eh
Thermal correction to Enthalpy 0.286474 Eh
Thermal correction to Gibbs Free Energy 0.239352 Eh
Sum of electronic and zero-point Energies -446.298710 Eh
Sum of electronic and thermal Energies -446.288085 Eh
Sum of electronic and thermal Enthalpies -446.287141 Eh
Sum of electronic and thermal Free Energies -446.334263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1477 0.7599 0.2041 0.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8692 -70.8037 -68.7332 -1.1374 -0.0743 -0.9481

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