GENERAL INFO

Title: 000269084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO4
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: -932.586704953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6582 9.1710 0.8458 9.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0982 -116.1175 -115.8327 -9.7498 -0.8584 0.6289

JOB |

Energies

Energy Value Units
SCF Done: -932.586686382 Eh
Zero-point correction 0.226238 Eh
Thermal correction to Energy 0.241493 Eh
Thermal correction to Enthalpy 0.242437 Eh
Thermal correction to Gibbs Free Energy 0.183105 Eh
Sum of electronic and zero-point Energies -932.360448 Eh
Sum of electronic and thermal Energies -932.345194 Eh
Sum of electronic and thermal Enthalpies -932.344249 Eh
Sum of electronic and thermal Free Energies -932.403581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5195 9.2640 0.0040 9.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5798 -115.6080 -115.9563 -8.0670 -0.0546 -0.0196

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