GENERAL INFO

Title: 000222856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO
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: -629.911704862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9251 3.7736 -0.0023 7.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3819 -78.7158 -89.2983 -13.4895 0.0076 0.0285

JOB |

Energies

Energy Value Units
SCF Done: -629.911705071 Eh
Zero-point correction 0.179966 Eh
Thermal correction to Energy 0.192158 Eh
Thermal correction to Enthalpy 0.193102 Eh
Thermal correction to Gibbs Free Energy 0.140491 Eh
Sum of electronic and zero-point Energies -629.731739 Eh
Sum of electronic and thermal Energies -629.719547 Eh
Sum of electronic and thermal Enthalpies -629.718603 Eh
Sum of electronic and thermal Free Energies -629.771214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9222 3.7789 0.0004 7.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2259 -78.7557 -89.2984 -13.4936 -0.0067 0.0031

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