GENERAL INFO

Title: 000055510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 4
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: -894.524254607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4704 -1.6657 0.0063 8.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7983 -95.8198 -111.4335 -10.7878 -0.0307 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -894.524252933 Eh
Zero-point correction 0.220902 Eh
Thermal correction to Energy 0.236885 Eh
Thermal correction to Enthalpy 0.237829 Eh
Thermal correction to Gibbs Free Energy 0.177283 Eh
Sum of electronic and zero-point Energies -894.303351 Eh
Sum of electronic and thermal Energies -894.287368 Eh
Sum of electronic and thermal Enthalpies -894.286424 Eh
Sum of electronic and thermal Free Energies -894.346970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4961 -1.5293 0.0063 8.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3949 -96.4081 -111.4336 -10.7196 -0.0297 -0.0088

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