GENERAL INFO

Title: 000268703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N
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: -445.351425288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4824 -3.4589 -0.0656 3.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8145 -74.7505 -66.7350 13.9624 -3.0035 -1.9561

JOB |

Energies

Energy Value Units
SCF Done: -445.351441996 Eh
Zero-point correction 0.244632 Eh
Thermal correction to Energy 0.258326 Eh
Thermal correction to Enthalpy 0.259271 Eh
Thermal correction to Gibbs Free Energy 0.202843 Eh
Sum of electronic and zero-point Energies -445.106810 Eh
Sum of electronic and thermal Energies -445.093116 Eh
Sum of electronic and thermal Enthalpies -445.092171 Eh
Sum of electronic and thermal Free Energies -445.148599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4763 1.5234 -3.1089 3.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2261 -69.3809 -72.2034 -3.3218 14.3164 4.2884

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