GENERAL INFO

Title: 000289413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O5
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: -1102.29513397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9973 1.6904 -0.9183 14.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4502 -132.3207 -134.1980 16.0156 -7.6125 -1.3112

JOB |

Energies

Energy Value Units
SCF Done: -1102.29514467 Eh
Zero-point correction 0.274746 Eh
Thermal correction to Energy 0.295298 Eh
Thermal correction to Enthalpy 0.296242 Eh
Thermal correction to Gibbs Free Energy 0.222364 Eh
Sum of electronic and zero-point Energies -1102.020398 Eh
Sum of electronic and thermal Energies -1101.999847 Eh
Sum of electronic and thermal Enthalpies -1101.998902 Eh
Sum of electronic and thermal Free Energies -1102.072781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0050 -1.8651 -0.0065 14.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9351 -131.8048 -134.8727 -17.7110 0.0547 -0.0791

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