GENERAL INFO

Title: 000036055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1048.71537810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6871 2.1085 -0.9684 2.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7353 -122.4703 -143.0844 -23.2180 1.5673 -1.2548

JOB |

Energies

Energy Value Units
SCF Done: -1048.71541979 Eh
Zero-point correction 0.339272 Eh
Thermal correction to Energy 0.361559 Eh
Thermal correction to Enthalpy 0.362503 Eh
Thermal correction to Gibbs Free Energy 0.286580 Eh
Sum of electronic and zero-point Energies -1048.376148 Eh
Sum of electronic and thermal Energies -1048.353861 Eh
Sum of electronic and thermal Enthalpies -1048.352917 Eh
Sum of electronic and thermal Free Energies -1048.428839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7324 2.1930 -0.6474 2.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8000 -123.4629 -142.7122 -22.8942 -1.7973 1.4257

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