GENERAL INFO

Title: 000224129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131209
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: -932.618754804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3371 -0.2062 1.5259 7.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5267 -99.8001 -116.9242 -4.4114 -3.7206 5.6233

JOB |

Energies

Energy Value Units
SCF Done: -932.618736273 Eh
Zero-point correction 0.226357 Eh
Thermal correction to Energy 0.243176 Eh
Thermal correction to Enthalpy 0.244120 Eh
Thermal correction to Gibbs Free Energy 0.178307 Eh
Sum of electronic and zero-point Energies -932.392380 Eh
Sum of electronic and thermal Energies -932.375560 Eh
Sum of electronic and thermal Enthalpies -932.374616 Eh
Sum of electronic and thermal Free Energies -932.440429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2296 -1.3671 1.4365 7.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5775 -98.5112 -117.5994 0.8637 -2.5657 5.0774

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