GENERAL INFO

Title: 000102490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2
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: -730.211932555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2504 -0.6651 0.3413 3.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8355 -98.0863 -113.0347 -4.5486 -4.4747 -2.5292

JOB |

Energies

Energy Value Units
SCF Done: -730.211937509 Eh
Zero-point correction 0.321421 Eh
Thermal correction to Energy 0.339134 Eh
Thermal correction to Enthalpy 0.340078 Eh
Thermal correction to Gibbs Free Energy 0.274628 Eh
Sum of electronic and zero-point Energies -729.890516 Eh
Sum of electronic and thermal Energies -729.872803 Eh
Sum of electronic and thermal Enthalpies -729.871859 Eh
Sum of electronic and thermal Free Energies -729.937309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2387 -0.7102 -0.3625 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0055 -98.3758 -112.8481 4.6741 -4.2690 3.0850

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