GENERAL INFO

Title: 000276239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7NO5
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: -967.314571385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5114 5.7199 0.9031 6.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0250 -100.9607 -115.4166 -3.0675 7.6814 -4.1539

JOB |

Energies

Energy Value Units
SCF Done: -967.314565301 Eh
Zero-point correction 0.180673 Eh
Thermal correction to Energy 0.196250 Eh
Thermal correction to Enthalpy 0.197194 Eh
Thermal correction to Gibbs Free Energy 0.136610 Eh
Sum of electronic and zero-point Energies -967.133893 Eh
Sum of electronic and thermal Energies -967.118315 Eh
Sum of electronic and thermal Enthalpies -967.117371 Eh
Sum of electronic and thermal Free Energies -967.177956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5099 5.6292 1.3617 6.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8484 -100.1079 -115.4656 -3.3126 6.5565 -3.4086

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