GENERAL INFO

Title: 000278275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO6
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: -1120.90267055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9611 -4.7678 0.3367 4.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2120 -138.5524 -124.1566 -18.3826 3.2360 1.4217

JOB |

Energies

Energy Value Units
SCF Done: -1120.90267058 Eh
Zero-point correction 0.239158 Eh
Thermal correction to Energy 0.258631 Eh
Thermal correction to Enthalpy 0.259575 Eh
Thermal correction to Gibbs Free Energy 0.188134 Eh
Sum of electronic and zero-point Energies -1120.663513 Eh
Sum of electronic and thermal Energies -1120.644039 Eh
Sum of electronic and thermal Enthalpies -1120.643095 Eh
Sum of electronic and thermal Free Energies -1120.714537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1743 2.8483 3.7783 4.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0698 -128.3101 -132.6924 13.9162 14.2837 -6.2633

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