GENERAL INFO

Title: 000276815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174443
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: -858.605712240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1248 2.7517 -5.0581 6.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6812 -112.9896 -113.7764 -0.4130 -6.1261 -1.6037

JOB |

Energies

Energy Value Units
SCF Done: -858.605722697 Eh
Zero-point correction 0.243782 Eh
Thermal correction to Energy 0.260521 Eh
Thermal correction to Enthalpy 0.261465 Eh
Thermal correction to Gibbs Free Energy 0.197011 Eh
Sum of electronic and zero-point Energies -858.361941 Eh
Sum of electronic and thermal Energies -858.345202 Eh
Sum of electronic and thermal Enthalpies -858.344257 Eh
Sum of electronic and thermal Free Energies -858.408711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3317 -5.6333 -0.7039 6.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4489 -110.5159 -114.8596 3.7056 3.3729 -0.8095

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