GENERAL INFO

Title: 000142498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -521.494117036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5929 -0.2222 0.2991 2.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8457 -73.1633 -82.6180 -0.5175 2.1118 0.9544

JOB |

Energies

Energy Value Units
SCF Done: -521.494136966 Eh
Zero-point correction 0.263679 Eh
Thermal correction to Energy 0.275137 Eh
Thermal correction to Enthalpy 0.276081 Eh
Thermal correction to Gibbs Free Energy 0.226301 Eh
Sum of electronic and zero-point Energies -521.230458 Eh
Sum of electronic and thermal Energies -521.219000 Eh
Sum of electronic and thermal Enthalpies -521.218056 Eh
Sum of electronic and thermal Free Energies -521.267836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5954 0.2012 0.2912 2.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5943 -73.1112 -82.6982 -0.4341 -2.0443 -0.6368

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