GENERAL INFO

Title: 000067222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 1 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: -552.656705652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8368 0.2891 0.0002 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1005 -57.0947 -78.8562 -4.7658 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.656687463 Eh
Zero-point correction 0.150137 Eh
Thermal correction to Energy 0.158845 Eh
Thermal correction to Enthalpy 0.159790 Eh
Thermal correction to Gibbs Free Energy 0.116430 Eh
Sum of electronic and zero-point Energies -552.506550 Eh
Sum of electronic and thermal Energies -552.497842 Eh
Sum of electronic and thermal Enthalpies -552.496898 Eh
Sum of electronic and thermal Free Energies -552.540258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8477 -0.0478 0.0002 3.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5369 -56.4514 -78.8556 -2.4997 0.0002 0.0000

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