GENERAL INFO

Title: 000070768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -445.372345868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7038 0.9037 0.0154 1.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2686 -66.4666 -69.5158 0.8596 -0.0188 0.1192

JOB |

Energies

Energy Value Units
SCF Done: -445.372346130 Eh
Zero-point correction 0.251338 Eh
Thermal correction to Energy 0.262009 Eh
Thermal correction to Enthalpy 0.262953 Eh
Thermal correction to Gibbs Free Energy 0.214880 Eh
Sum of electronic and zero-point Energies -445.121008 Eh
Sum of electronic and thermal Energies -445.110337 Eh
Sum of electronic and thermal Enthalpies -445.109393 Eh
Sum of electronic and thermal Free Energies -445.157466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7049 -0.9015 0.0169 1.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3100 -66.5020 -69.5161 0.9089 0.0341 -0.1143

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