GENERAL INFO

Title: 000065875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 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: -1010.63355893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1977 -3.8988 1.7715 4.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5933 -125.9871 -138.5767 14.4534 -2.1657 1.4073

JOB |

Energies

Energy Value Units
SCF Done: -1010.63357670 Eh
Zero-point correction 0.332958 Eh
Thermal correction to Energy 0.354779 Eh
Thermal correction to Enthalpy 0.355724 Eh
Thermal correction to Gibbs Free Energy 0.282700 Eh
Sum of electronic and zero-point Energies -1010.300619 Eh
Sum of electronic and thermal Energies -1010.278797 Eh
Sum of electronic and thermal Enthalpies -1010.277853 Eh
Sum of electronic and thermal Free Energies -1010.350877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 -3.8631 1.8586 4.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9652 -124.9256 -138.6900 16.0238 -2.8715 1.1049

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