GENERAL INFO

Title: 000056909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36202
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: -894.523260474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7404 -0.6587 0.4753 8.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0711 -105.7792 -111.4444 0.4639 -1.0655 -6.5656

JOB |

Energies

Energy Value Units
SCF Done: -894.523261206 Eh
Zero-point correction 0.221997 Eh
Thermal correction to Energy 0.237707 Eh
Thermal correction to Enthalpy 0.238652 Eh
Thermal correction to Gibbs Free Energy 0.178059 Eh
Sum of electronic and zero-point Energies -894.301264 Eh
Sum of electronic and thermal Energies -894.285554 Eh
Sum of electronic and thermal Enthalpies -894.284610 Eh
Sum of electronic and thermal Free Energies -894.345202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7396 0.6353 -0.5186 8.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0001 -105.9132 -111.4165 -1.0947 0.9927 -6.5408

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