GENERAL INFO

Title: 000142625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76240
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: -628.842441045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3069 1.2624 -0.3797 6.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4669 -74.4760 -79.1769 -3.0771 1.0228 0.2425

JOB |

Energies

Energy Value Units
SCF Done: -628.842437174 Eh
Zero-point correction 0.174723 Eh
Thermal correction to Energy 0.184850 Eh
Thermal correction to Enthalpy 0.185794 Eh
Thermal correction to Gibbs Free Energy 0.138514 Eh
Sum of electronic and zero-point Energies -628.667714 Eh
Sum of electronic and thermal Energies -628.657587 Eh
Sum of electronic and thermal Enthalpies -628.656643 Eh
Sum of electronic and thermal Free Energies -628.703924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3124 1.2530 -0.3109 6.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0522 -74.4316 -79.1621 -2.9194 0.8384 0.1204

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