GENERAL INFO

Title: 000149770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82904
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: -742.177814533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1670 5.6915 0.0019 6.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5909 -85.3719 -95.7445 12.8199 0.0048 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -742.177813784 Eh
Zero-point correction 0.184134 Eh
Thermal correction to Energy 0.197076 Eh
Thermal correction to Enthalpy 0.198020 Eh
Thermal correction to Gibbs Free Energy 0.145320 Eh
Sum of electronic and zero-point Energies -741.993680 Eh
Sum of electronic and thermal Energies -741.980738 Eh
Sum of electronic and thermal Enthalpies -741.979794 Eh
Sum of electronic and thermal Free Energies -742.032494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1895 5.6828 0.0006 6.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5916 -85.7372 -95.7445 12.7897 0.0041 -0.0012

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