GENERAL INFO

Title: 000225415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O
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: -804.128720855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3169 -0.0037 0.6108 10.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5393 -111.1602 -110.2675 12.9163 -7.0595 -3.4716

JOB |

Energies

Energy Value Units
SCF Done: -804.128740716 Eh
Zero-point correction 0.300414 Eh
Thermal correction to Energy 0.319407 Eh
Thermal correction to Enthalpy 0.320352 Eh
Thermal correction to Gibbs Free Energy 0.252495 Eh
Sum of electronic and zero-point Energies -803.828327 Eh
Sum of electronic and thermal Energies -803.809333 Eh
Sum of electronic and thermal Enthalpies -803.808389 Eh
Sum of electronic and thermal Free Energies -803.876246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3249 -0.4606 -0.1097 10.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8943 -105.8037 -113.5510 -13.6307 -0.0214 -2.6874

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