GENERAL INFO

Title: 000258007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
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: -858.610212381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7431 2.0474 2.3746 4.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7042 -104.1356 -113.2063 -19.6984 -6.7913 -3.8292

JOB |

Energies

Energy Value Units
SCF Done: -858.610180016 Eh
Zero-point correction 0.243867 Eh
Thermal correction to Energy 0.260469 Eh
Thermal correction to Enthalpy 0.261413 Eh
Thermal correction to Gibbs Free Energy 0.196040 Eh
Sum of electronic and zero-point Energies -858.366313 Eh
Sum of electronic and thermal Energies -858.349711 Eh
Sum of electronic and thermal Enthalpies -858.348767 Eh
Sum of electronic and thermal Free Energies -858.414140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8229 2.3011 -1.9824 4.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0265 -104.8410 -111.7037 20.2140 -3.3320 3.9006

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