GENERAL INFO

Title: 000023641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15926
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: -521.461015764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3409 0.6710 -0.0222 0.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1903 -82.2054 -73.5604 0.8203 0.0887 0.3120

JOB |

Energies

Energy Value Units
SCF Done: -521.460983927 Eh
Zero-point correction 0.258895 Eh
Thermal correction to Energy 0.271830 Eh
Thermal correction to Enthalpy 0.272774 Eh
Thermal correction to Gibbs Free Energy 0.218894 Eh
Sum of electronic and zero-point Energies -521.202089 Eh
Sum of electronic and thermal Energies -521.189154 Eh
Sum of electronic and thermal Enthalpies -521.188210 Eh
Sum of electronic and thermal Free Energies -521.242090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3255 -0.4501 -0.5085 0.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0543 -77.3037 -78.5139 0.5509 0.3469 -4.3124

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