GENERAL INFO

Title: 000143431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.180204425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6872 0.1346 -0.2154 0.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1094 -64.1849 -69.4233 -1.4072 -1.1215 0.0759

JOB |

Energies

Energy Value Units
SCF Done: -444.180199293 Eh
Zero-point correction 0.224508 Eh
Thermal correction to Energy 0.236392 Eh
Thermal correction to Enthalpy 0.237337 Eh
Thermal correction to Gibbs Free Energy 0.185481 Eh
Sum of electronic and zero-point Energies -443.955692 Eh
Sum of electronic and thermal Energies -443.943807 Eh
Sum of electronic and thermal Enthalpies -443.942863 Eh
Sum of electronic and thermal Free Energies -443.994718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6932 -0.1224 0.2035 0.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2796 -64.2132 -69.3880 1.3765 1.3294 0.0131

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