GENERAL INFO

Title: 000139691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74252
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: -521.499012945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2164 -0.0564 0.3795 2.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7698 -73.7645 -82.8532 0.2934 -0.2901 2.8812

JOB |

Energies

Energy Value Units
SCF Done: -521.499016219 Eh
Zero-point correction 0.262633 Eh
Thermal correction to Energy 0.274550 Eh
Thermal correction to Enthalpy 0.275495 Eh
Thermal correction to Gibbs Free Energy 0.224330 Eh
Sum of electronic and zero-point Energies -521.236383 Eh
Sum of electronic and thermal Energies -521.224466 Eh
Sum of electronic and thermal Enthalpies -521.223522 Eh
Sum of electronic and thermal Free Energies -521.274686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2125 -0.0754 0.3971 2.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3933 -73.9947 -82.6520 0.2908 -0.3302 3.2190

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