GENERAL INFO

Title: 000093496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65110
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: -628.894302400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6969 2.4870 0.0008 6.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6787 -71.4974 -83.7866 -5.2188 -0.0027 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -628.894293781 Eh
Zero-point correction 0.173718 Eh
Thermal correction to Energy 0.184073 Eh
Thermal correction to Enthalpy 0.185017 Eh
Thermal correction to Gibbs Free Energy 0.137802 Eh
Sum of electronic and zero-point Energies -628.720576 Eh
Sum of electronic and thermal Energies -628.710221 Eh
Sum of electronic and thermal Enthalpies -628.709277 Eh
Sum of electronic and thermal Free Energies -628.756492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7590 2.3395 -0.0008 6.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7290 -71.2320 -83.7864 4.7437 -0.0022 0.0028

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