GENERAL INFO

Title: 000277386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O5
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: -1064.27732132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4545 0.3910 4.3268 4.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3895 -128.4299 -122.5525 -10.0560 16.0572 -10.2793

JOB |

Energies

Energy Value Units
SCF Done: -1064.27726251 Eh
Zero-point correction 0.269338 Eh
Thermal correction to Energy 0.289376 Eh
Thermal correction to Enthalpy 0.290320 Eh
Thermal correction to Gibbs Free Energy 0.216877 Eh
Sum of electronic and zero-point Energies -1064.007924 Eh
Sum of electronic and thermal Energies -1063.987887 Eh
Sum of electronic and thermal Enthalpies -1063.986943 Eh
Sum of electronic and thermal Free Energies -1064.060385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4919 -0.7134 -4.2809 4.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5046 -122.8181 -128.2608 13.8090 12.3326 10.3234

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