GENERAL INFO

Title: 000154188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 5
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: -1046.96804675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1689 3.3836 2.8316 4.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2707 -119.7775 -131.5410 -7.2013 -5.4208 -11.6428

JOB |

Energies

Energy Value Units
SCF Done: -1046.96806736 Eh
Zero-point correction 0.259867 Eh
Thermal correction to Energy 0.277386 Eh
Thermal correction to Enthalpy 0.278330 Eh
Thermal correction to Gibbs Free Energy 0.213499 Eh
Sum of electronic and zero-point Energies -1046.708200 Eh
Sum of electronic and thermal Energies -1046.690682 Eh
Sum of electronic and thermal Enthalpies -1046.689737 Eh
Sum of electronic and thermal Free Energies -1046.754568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0824 -3.4998 -2.6904 4.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1836 -120.0196 -131.7132 7.0221 3.0423 -12.8547

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