GENERAL INFO

Title: 000248878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150241
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: -806.582229453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0984 -3.2827 0.3776 5.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1587 -114.2148 -117.3195 4.9890 0.2514 -0.8703

JOB |

Energies

Energy Value Units
SCF Done: -806.582244672 Eh
Zero-point correction 0.353937 Eh
Thermal correction to Energy 0.370641 Eh
Thermal correction to Enthalpy 0.371586 Eh
Thermal correction to Gibbs Free Energy 0.308979 Eh
Sum of electronic and zero-point Energies -806.228308 Eh
Sum of electronic and thermal Energies -806.211603 Eh
Sum of electronic and thermal Enthalpies -806.210659 Eh
Sum of electronic and thermal Free Energies -806.273266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0774 -3.2955 -0.4760 5.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3629 -114.4064 -117.2168 -5.3566 -0.7271 1.0651

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