GENERAL INFO

Title: 000044260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28867
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: -628.893600089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8491 -0.2126 0.0064 5.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8476 -71.2991 -83.7825 0.6225 -0.0311 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -628.893601716 Eh
Zero-point correction 0.173752 Eh
Thermal correction to Energy 0.184086 Eh
Thermal correction to Enthalpy 0.185030 Eh
Thermal correction to Gibbs Free Energy 0.137636 Eh
Sum of electronic and zero-point Energies -628.719849 Eh
Sum of electronic and thermal Energies -628.709516 Eh
Sum of electronic and thermal Enthalpies -628.708571 Eh
Sum of electronic and thermal Free Energies -628.755966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8497 0.1960 0.0064 5.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8247 -71.3086 -83.7825 0.7401 0.0300 0.0023

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