GENERAL INFO

Title: 000154364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97745
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: -627.772626329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4840 5.0913 0.0007 5.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8835 -80.7631 -84.3343 -1.5526 -0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -627.772626200 Eh
Zero-point correction 0.153682 Eh
Thermal correction to Energy 0.163527 Eh
Thermal correction to Enthalpy 0.164471 Eh
Thermal correction to Gibbs Free Energy 0.118407 Eh
Sum of electronic and zero-point Energies -627.618945 Eh
Sum of electronic and thermal Energies -627.609100 Eh
Sum of electronic and thermal Enthalpies -627.608155 Eh
Sum of electronic and thermal Free Energies -627.654219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4768 -5.0919 -0.0007 5.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8758 -80.8991 -84.3343 1.6367 0.0002 -0.0010

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