GENERAL INFO

Title: 000227126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -914.022952132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9364 -0.7792 -3.4179 3.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1865 -110.5216 -108.5716 9.9686 -2.5715 8.2020

JOB |

Energies

Energy Value Units
SCF Done: -914.022890847 Eh
Zero-point correction 0.261710 Eh
Thermal correction to Energy 0.278722 Eh
Thermal correction to Enthalpy 0.279667 Eh
Thermal correction to Gibbs Free Energy 0.213118 Eh
Sum of electronic and zero-point Energies -913.761180 Eh
Sum of electronic and thermal Energies -913.744168 Eh
Sum of electronic and thermal Enthalpies -913.743224 Eh
Sum of electronic and thermal Free Energies -913.809773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0930 0.9177 -3.3367 3.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3999 -108.3028 -109.8497 7.8239 4.2722 -7.9494

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