GENERAL INFO

Title: 000074850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.185294944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7971 -0.8649 0.0422 1.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1972 -65.6195 -67.7551 0.1174 -1.1067 -2.5294

JOB |

Energies

Energy Value Units
SCF Done: -444.185282764 Eh
Zero-point correction 0.226347 Eh
Thermal correction to Energy 0.237835 Eh
Thermal correction to Enthalpy 0.238779 Eh
Thermal correction to Gibbs Free Energy 0.187625 Eh
Sum of electronic and zero-point Energies -443.958936 Eh
Sum of electronic and thermal Energies -443.947448 Eh
Sum of electronic and thermal Enthalpies -443.946504 Eh
Sum of electronic and thermal Free Energies -443.997658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7564 -0.7387 -0.5175 1.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5864 -63.9718 -69.4469 0.6298 -0.7867 0.3850

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