GENERAL INFO

Title: 000088065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 O 1
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: -607.877971477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -1.7345 0.0190 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2645 -82.2689 -81.3755 -0.0640 3.6086 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -607.877974205 Eh
Zero-point correction 0.163264 Eh
Thermal correction to Energy 0.174150 Eh
Thermal correction to Enthalpy 0.175095 Eh
Thermal correction to Gibbs Free Energy 0.125192 Eh
Sum of electronic and zero-point Energies -607.714711 Eh
Sum of electronic and thermal Energies -607.703824 Eh
Sum of electronic and thermal Enthalpies -607.702880 Eh
Sum of electronic and thermal Free Energies -607.752782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 -1.7345 -0.0166 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2397 -82.2477 -81.4000 0.0114 3.5006 -0.0251

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