GENERAL INFO

Title: 000050354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 3
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: -740.883594630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5263 0.4377 -0.0009 7.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0810 -81.2608 -94.0081 -1.5873 0.0039 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -740.883593160 Eh
Zero-point correction 0.162122 Eh
Thermal correction to Energy 0.173665 Eh
Thermal correction to Enthalpy 0.174609 Eh
Thermal correction to Gibbs Free Energy 0.123930 Eh
Sum of electronic and zero-point Energies -740.721471 Eh
Sum of electronic and thermal Energies -740.709928 Eh
Sum of electronic and thermal Enthalpies -740.708984 Eh
Sum of electronic and thermal Free Energies -740.759663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5297 0.3756 0.0009 7.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7255 -81.2249 -94.0082 1.2153 0.0037 0.0000

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