GENERAL INFO

Title: 000087341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56970
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: -1047.07982990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8284 0.4575 -2.9820 6.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0969 -127.2097 -127.2002 -15.2560 -13.3792 -6.0604

JOB |

Energies

Energy Value Units
SCF Done: -1047.07982390 Eh
Zero-point correction 0.260069 Eh
Thermal correction to Energy 0.278801 Eh
Thermal correction to Enthalpy 0.279745 Eh
Thermal correction to Gibbs Free Energy 0.212955 Eh
Sum of electronic and zero-point Energies -1046.819755 Eh
Sum of electronic and thermal Energies -1046.801023 Eh
Sum of electronic and thermal Enthalpies -1046.800079 Eh
Sum of electronic and thermal Free Energies -1046.866869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8369 -0.4180 2.9717 6.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8605 -124.8141 -128.0479 15.5380 14.3829 -5.3831

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