GENERAL INFO

Title: 000045188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28332
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: -446.568272995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 -0.3302 0.1157 0.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8271 -70.0335 -69.3378 -1.6020 1.4168 0.7256

JOB |

Energies

Energy Value Units
SCF Done: -446.568224054 Eh
Zero-point correction 0.272702 Eh
Thermal correction to Energy 0.283951 Eh
Thermal correction to Enthalpy 0.284896 Eh
Thermal correction to Gibbs Free Energy 0.236938 Eh
Sum of electronic and zero-point Energies -446.295522 Eh
Sum of electronic and thermal Energies -446.284273 Eh
Sum of electronic and thermal Enthalpies -446.283329 Eh
Sum of electronic and thermal Free Energies -446.331286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9052 -0.3293 0.1026 0.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9632 -70.0843 -69.2763 -1.7051 1.3437 0.6840

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