GENERAL INFO

Title: 000101570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -675.287483824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2662 -3.4828 1.0631 3.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7008 -80.9780 -88.4168 -4.9723 -2.1001 1.0788

JOB |

Energies

Energy Value Units
SCF Done: -675.287505047 Eh
Zero-point correction 0.320273 Eh
Thermal correction to Energy 0.335900 Eh
Thermal correction to Enthalpy 0.336844 Eh
Thermal correction to Gibbs Free Energy 0.276577 Eh
Sum of electronic and zero-point Energies -674.967232 Eh
Sum of electronic and thermal Energies -674.951605 Eh
Sum of electronic and thermal Enthalpies -674.950661 Eh
Sum of electronic and thermal Free Energies -675.010928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 3.2076 0.8369 3.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6174 -81.5641 -88.3909 -4.6659 2.2393 -1.4237

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