GENERAL INFO

Title: 000090249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -674.942577776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5816 -0.8230 -0.2747 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8881 -94.5563 -107.6780 -0.8535 3.0604 0.5697

JOB |

Energies

Energy Value Units
SCF Done: -674.942587097 Eh
Zero-point correction 0.309728 Eh
Thermal correction to Energy 0.324118 Eh
Thermal correction to Enthalpy 0.325062 Eh
Thermal correction to Gibbs Free Energy 0.268224 Eh
Sum of electronic and zero-point Energies -674.632859 Eh
Sum of electronic and thermal Energies -674.618469 Eh
Sum of electronic and thermal Enthalpies -674.617525 Eh
Sum of electronic and thermal Free Energies -674.674363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5907 -0.7964 -0.2675 2.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8820 -94.5406 -107.6755 -1.0180 3.0805 0.3536

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