GENERAL INFO

Title: 000279665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O
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: -806.534248828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5756 -0.0669 0.9962 4.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4557 -106.5000 -108.4083 -2.2300 2.5015 -2.8276

JOB |

Energies

Energy Value Units
SCF Done: -806.534211256 Eh
Zero-point correction 0.352226 Eh
Thermal correction to Energy 0.369330 Eh
Thermal correction to Enthalpy 0.370274 Eh
Thermal correction to Gibbs Free Energy 0.307408 Eh
Sum of electronic and zero-point Energies -806.181985 Eh
Sum of electronic and thermal Energies -806.164881 Eh
Sum of electronic and thermal Enthalpies -806.163937 Eh
Sum of electronic and thermal Free Energies -806.226804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5708 0.2865 0.9786 4.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5822 -106.1040 -108.9602 -3.1362 -2.2576 2.5279

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