GENERAL INFO

Title: 000155090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96275
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: -730.188827170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6125 -1.3165 -0.6938 2.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8372 -99.5809 -110.5327 1.6790 -2.7540 0.8504

JOB |

Energies

Energy Value Units
SCF Done: -730.188837466 Eh
Zero-point correction 0.321500 Eh
Thermal correction to Energy 0.338905 Eh
Thermal correction to Enthalpy 0.339849 Eh
Thermal correction to Gibbs Free Energy 0.276555 Eh
Sum of electronic and zero-point Energies -729.867337 Eh
Sum of electronic and thermal Energies -729.849932 Eh
Sum of electronic and thermal Enthalpies -729.848988 Eh
Sum of electronic and thermal Free Energies -729.912282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6755 1.2016 0.7511 2.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3605 -100.0899 -110.2467 -1.6197 3.0202 1.6289

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