GENERAL INFO

Title: 000243090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2
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: -727.803508564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0739 3.3874 -2.4146 4.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5403 -103.9062 -116.5720 9.9854 -5.2348 12.0634

JOB |

Energies

Energy Value Units
SCF Done: -727.803527695 Eh
Zero-point correction 0.278520 Eh
Thermal correction to Energy 0.293981 Eh
Thermal correction to Enthalpy 0.294926 Eh
Thermal correction to Gibbs Free Energy 0.235125 Eh
Sum of electronic and zero-point Energies -727.525008 Eh
Sum of electronic and thermal Energies -727.509546 Eh
Sum of electronic and thermal Enthalpies -727.508602 Eh
Sum of electronic and thermal Free Energies -727.568403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7702 -4.0855 1.3309 4.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9424 -110.9757 -107.7849 -12.1041 3.1073 12.6235

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