GENERAL INFO

Title: 000127481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -705.095319906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7420 0.8965 -0.0009 1.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9068 -98.0512 -94.6642 9.4191 0.0001 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -705.095320643 Eh
Zero-point correction 0.186137 Eh
Thermal correction to Energy 0.198657 Eh
Thermal correction to Enthalpy 0.199602 Eh
Thermal correction to Gibbs Free Energy 0.147385 Eh
Sum of electronic and zero-point Energies -704.909184 Eh
Sum of electronic and thermal Energies -704.896663 Eh
Sum of electronic and thermal Enthalpies -704.895719 Eh
Sum of electronic and thermal Free Energies -704.947936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7731 0.8330 -0.0009 1.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0488 -98.6705 -94.6638 8.6398 -0.0003 -0.0028

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