GENERAL INFO

Title: 000210912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N
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: -444.192689951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5882 0.9866 -0.9047 1.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9078 -69.5624 -64.4227 -2.4454 2.8714 4.9699

JOB |

Energies

Energy Value Units
SCF Done: -444.192681575 Eh
Zero-point correction 0.225758 Eh
Thermal correction to Energy 0.237357 Eh
Thermal correction to Enthalpy 0.238301 Eh
Thermal correction to Gibbs Free Energy 0.188397 Eh
Sum of electronic and zero-point Energies -443.966924 Eh
Sum of electronic and thermal Energies -443.955325 Eh
Sum of electronic and thermal Enthalpies -443.954381 Eh
Sum of electronic and thermal Free Energies -444.004285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5765 -1.3439 -0.0183 1.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1290 -72.1653 -61.8453 3.6652 -0.4600 -1.9834

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