GENERAL INFO

Title: 000183835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -559.524839357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0425 -0.0987 0.6884 0.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0086 -80.7503 -81.8241 -3.3184 -2.3877 2.1975

JOB |

Energies

Energy Value Units
SCF Done: -559.524763316 Eh
Zero-point correction 0.266131 Eh
Thermal correction to Energy 0.279163 Eh
Thermal correction to Enthalpy 0.280107 Eh
Thermal correction to Gibbs Free Energy 0.225361 Eh
Sum of electronic and zero-point Energies -559.258632 Eh
Sum of electronic and thermal Energies -559.245600 Eh
Sum of electronic and thermal Enthalpies -559.244656 Eh
Sum of electronic and thermal Free Energies -559.299402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0181 0.3090 0.6249 0.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8263 -82.7568 -81.0127 -2.6952 3.6673 -1.5157

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