GENERAL INFO

Title: 000119032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 7
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: -1197.25193994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0257 -3.7652 0.5491 5.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5140 -121.0267 -146.4046 -13.3170 5.8689 -2.3304

JOB |

Energies

Energy Value Units
SCF Done: -1197.25192174 Eh
Zero-point correction 0.263180 Eh
Thermal correction to Energy 0.285496 Eh
Thermal correction to Enthalpy 0.286440 Eh
Thermal correction to Gibbs Free Energy 0.206075 Eh
Sum of electronic and zero-point Energies -1196.988741 Eh
Sum of electronic and thermal Energies -1196.966426 Eh
Sum of electronic and thermal Enthalpies -1196.965482 Eh
Sum of electronic and thermal Free Energies -1197.045846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9672 -3.8533 0.3125 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3600 -120.6053 -146.2205 -12.7425 5.8007 -1.8076

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