GENERAL INFO

Title: 000241997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3
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: -915.163460194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2676 1.3450 -0.7159 1.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5940 -111.4504 -111.6861 6.2433 -2.0857 -7.5782

JOB |

Energies

Energy Value Units
SCF Done: -915.163477387 Eh
Zero-point correction 0.281103 Eh
Thermal correction to Energy 0.299672 Eh
Thermal correction to Enthalpy 0.300616 Eh
Thermal correction to Gibbs Free Energy 0.232134 Eh
Sum of electronic and zero-point Energies -914.882374 Eh
Sum of electronic and thermal Energies -914.863805 Eh
Sum of electronic and thermal Enthalpies -914.862861 Eh
Sum of electronic and thermal Free Energies -914.931343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3236 1.4711 0.1097 1.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3055 -105.2986 -118.2848 -6.0026 0.1147 4.3942

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