GENERAL INFO

Title: 000295070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185761
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: -804.198470667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1836 -4.3875 -0.4482 4.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1861 -100.5438 -120.5523 -5.1094 -0.7463 1.3938

JOB |

Energies

Energy Value Units
SCF Done: -804.198483314 Eh
Zero-point correction 0.303808 Eh
Thermal correction to Energy 0.322017 Eh
Thermal correction to Enthalpy 0.322962 Eh
Thermal correction to Gibbs Free Energy 0.254869 Eh
Sum of electronic and zero-point Energies -803.894675 Eh
Sum of electronic and thermal Energies -803.876466 Eh
Sum of electronic and thermal Enthalpies -803.875522 Eh
Sum of electronic and thermal Free Energies -803.943614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 4.4089 0.1867 4.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0509 -100.5809 -120.6244 5.4370 0.7032 0.3718

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