GENERAL INFO

Title: 000059007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -727.823769827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1550 -0.9751 -0.3501 1.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9103 -81.6068 -102.0263 -1.8366 -2.1889 2.1677

JOB |

Energies

Energy Value Units
SCF Done: -727.823752330 Eh
Zero-point correction 0.279291 Eh
Thermal correction to Energy 0.294825 Eh
Thermal correction to Enthalpy 0.295769 Eh
Thermal correction to Gibbs Free Energy 0.234268 Eh
Sum of electronic and zero-point Energies -727.544462 Eh
Sum of electronic and thermal Energies -727.528927 Eh
Sum of electronic and thermal Enthalpies -727.527983 Eh
Sum of electronic and thermal Free Energies -727.589484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.9256 0.4899 1.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4517 -83.0701 -101.8699 4.5487 -3.7669 -4.1954

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