GENERAL INFO

Title: 000209557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122860
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: -521.503521555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8350 -0.0745 0.3854 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1484 -80.3544 -72.9554 -2.7198 0.9363 1.7166

JOB |

Energies

Energy Value Units
SCF Done: -521.503549673 Eh
Zero-point correction 0.262451 Eh
Thermal correction to Energy 0.274563 Eh
Thermal correction to Enthalpy 0.275507 Eh
Thermal correction to Gibbs Free Energy 0.224103 Eh
Sum of electronic and zero-point Energies -521.241099 Eh
Sum of electronic and thermal Energies -521.228987 Eh
Sum of electronic and thermal Enthalpies -521.228043 Eh
Sum of electronic and thermal Free Energies -521.279447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8317 0.2433 -0.3279 1.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7879 -80.3908 -72.8575 2.8586 0.2860 -1.4700

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