GENERAL INFO

Title: 000192091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114744
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: -445.350235704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2126 -0.1809 -1.2129 1.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5059 -66.2496 -68.9196 1.1221 4.2506 0.3616

JOB |

Energies

Energy Value Units
SCF Done: -445.350150234 Eh
Zero-point correction 0.249163 Eh
Thermal correction to Energy 0.260216 Eh
Thermal correction to Enthalpy 0.261160 Eh
Thermal correction to Gibbs Free Energy 0.213842 Eh
Sum of electronic and zero-point Energies -445.100988 Eh
Sum of electronic and thermal Energies -445.089935 Eh
Sum of electronic and thermal Enthalpies -445.088990 Eh
Sum of electronic and thermal Free Energies -445.136308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2647 -0.1664 -1.2044 1.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1018 -66.4052 -69.2032 1.1310 4.0987 0.0394

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