GENERAL INFO

Title: 000053429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -855.261756518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6465 -1.3363 0.4489 8.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5244 -90.8922 -105.3568 13.1910 0.6181 1.2653

JOB |

Energies

Energy Value Units
SCF Done: -855.261779519 Eh
Zero-point correction 0.193260 Eh
Thermal correction to Energy 0.207541 Eh
Thermal correction to Enthalpy 0.208486 Eh
Thermal correction to Gibbs Free Energy 0.151662 Eh
Sum of electronic and zero-point Energies -855.068520 Eh
Sum of electronic and thermal Energies -855.054238 Eh
Sum of electronic and thermal Enthalpies -855.053294 Eh
Sum of electronic and thermal Free Energies -855.110118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4849 2.1792 0.0076 8.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3819 -93.4575 -105.4829 -14.7419 0.0486 -0.0081

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