GENERAL INFO

Title: 000149178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -728.920702323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1770 0.6426 0.5320 2.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5424 -103.3121 -108.6268 1.5189 -7.2988 0.8943

JOB |

Energies

Energy Value Units
SCF Done: -728.920701237 Eh
Zero-point correction 0.301174 Eh
Thermal correction to Energy 0.316206 Eh
Thermal correction to Enthalpy 0.317150 Eh
Thermal correction to Gibbs Free Energy 0.258679 Eh
Sum of electronic and zero-point Energies -728.619527 Eh
Sum of electronic and thermal Energies -728.604496 Eh
Sum of electronic and thermal Enthalpies -728.603551 Eh
Sum of electronic and thermal Free Energies -728.662022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1841 0.6619 -0.4759 2.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5097 -103.2967 -108.9782 -1.3337 -6.7201 -0.8915

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