GENERAL INFO

Title: 000125497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 1
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: -841.015693882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7692 -0.9436 1.0952 3.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7175 -105.4482 -120.3099 -3.1046 -0.9630 -2.8552

JOB |

Energies

Energy Value Units
SCF Done: -841.015683157 Eh
Zero-point correction 0.287420 Eh
Thermal correction to Energy 0.304846 Eh
Thermal correction to Enthalpy 0.305791 Eh
Thermal correction to Gibbs Free Energy 0.241082 Eh
Sum of electronic and zero-point Energies -840.728263 Eh
Sum of electronic and thermal Energies -840.710837 Eh
Sum of electronic and thermal Enthalpies -840.709893 Eh
Sum of electronic and thermal Free Energies -840.774601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8114 1.0373 0.8813 3.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5729 -105.1121 -120.3531 -3.0372 1.1274 1.3044

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