GENERAL INFO

Title: 000154143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -742.125989681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4956 -2.6742 0.9862 10.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3612 -76.8287 -95.5898 4.6524 -0.7349 -1.2645

JOB |

Energies

Energy Value Units
SCF Done: -742.125997722 Eh
Zero-point correction 0.184555 Eh
Thermal correction to Energy 0.197325 Eh
Thermal correction to Enthalpy 0.198269 Eh
Thermal correction to Gibbs Free Energy 0.145408 Eh
Sum of electronic and zero-point Energies -741.941443 Eh
Sum of electronic and thermal Energies -741.928673 Eh
Sum of electronic and thermal Enthalpies -741.927729 Eh
Sum of electronic and thermal Free Energies -741.980590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8177 1.1188 0.0017 10.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5147 -76.2919 -95.7156 0.5077 0.0206 -0.0058

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