GENERAL INFO

Title: 000093497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -628.902679628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5793 1.5121 -0.1055 6.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1199 -73.5253 -83.7446 -6.5747 0.3011 -0.2166

JOB |

Energies

Energy Value Units
SCF Done: -628.902687783 Eh
Zero-point correction 0.173470 Eh
Thermal correction to Energy 0.184872 Eh
Thermal correction to Enthalpy 0.185816 Eh
Thermal correction to Gibbs Free Energy 0.135546 Eh
Sum of electronic and zero-point Energies -628.729218 Eh
Sum of electronic and thermal Energies -628.717816 Eh
Sum of electronic and thermal Enthalpies -628.716872 Eh
Sum of electronic and thermal Free Energies -628.767141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5474 1.6480 0.0010 6.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6514 -73.6551 -83.7470 -6.6286 0.0005 -0.0046

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