GENERAL INFO

Title: 000262291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO6
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: -1082.85504582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7730 3.9246 2.4350 9.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5087 -133.1417 -125.9324 2.8531 0.0171 9.6193

JOB |

Energies

Energy Value Units
SCF Done: -1082.85503073 Eh
Zero-point correction 0.231748 Eh
Thermal correction to Energy 0.251701 Eh
Thermal correction to Enthalpy 0.252645 Eh
Thermal correction to Gibbs Free Energy 0.180394 Eh
Sum of electronic and zero-point Energies -1082.623282 Eh
Sum of electronic and thermal Energies -1082.603330 Eh
Sum of electronic and thermal Enthalpies -1082.602386 Eh
Sum of electronic and thermal Free Energies -1082.674637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9181 -2.6541 -3.4230 9.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7558 -138.2543 -121.1409 -2.7280 -0.6781 5.2306

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