GENERAL INFO

Title: 000055654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 O 2
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: -683.061444127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4700 -8.7525 -0.0009 9.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6301 -83.2764 -88.3221 -16.0171 -0.0008 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -683.061418612 Eh
Zero-point correction 0.168971 Eh
Thermal correction to Energy 0.180330 Eh
Thermal correction to Enthalpy 0.181274 Eh
Thermal correction to Gibbs Free Energy 0.131702 Eh
Sum of electronic and zero-point Energies -682.892447 Eh
Sum of electronic and thermal Energies -682.881088 Eh
Sum of electronic and thermal Enthalpies -682.880144 Eh
Sum of electronic and thermal Free Energies -682.929716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8000 -8.9893 -0.0009 9.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1627 -86.5517 -88.3212 -15.9031 -0.0009 -0.0064

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