GENERAL INFO

Title: 000081644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 1 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: -627.720505668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0367 0.0193 -0.4586 3.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4751 -90.3158 -76.7408 0.1807 -1.1441 -0.2546

JOB |

Energies

Energy Value Units
SCF Done: -627.720506572 Eh
Zero-point correction 0.149505 Eh
Thermal correction to Energy 0.161158 Eh
Thermal correction to Enthalpy 0.162103 Eh
Thermal correction to Gibbs Free Energy 0.110884 Eh
Sum of electronic and zero-point Energies -627.571001 Eh
Sum of electronic and thermal Energies -627.559348 Eh
Sum of electronic and thermal Enthalpies -627.558404 Eh
Sum of electronic and thermal Free Energies -627.609622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0416 -0.0092 0.4254 3.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3403 -90.3194 -76.7448 -0.1112 1.0554 -0.1469

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