GENERAL INFO

Title: 000002057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -1045.83665724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2637 -2.0703 -5.3474 6.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0660 -135.4608 -126.6242 7.2672 -9.1488 -0.9349

JOB |

Energies

Energy Value Units
SCF Done: -1045.83664445 Eh
Zero-point correction 0.233262 Eh
Thermal correction to Energy 0.253103 Eh
Thermal correction to Enthalpy 0.254047 Eh
Thermal correction to Gibbs Free Energy 0.183600 Eh
Sum of electronic and zero-point Energies -1045.603382 Eh
Sum of electronic and thermal Energies -1045.583542 Eh
Sum of electronic and thermal Enthalpies -1045.582597 Eh
Sum of electronic and thermal Free Energies -1045.653044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2871 5.2938 2.1775 6.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3153 -130.8784 -129.7339 1.2785 12.1237 5.0027

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