GENERAL INFO

Title: 000238903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NO
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: -706.054440020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9243 -0.9680 0.0002 2.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8382 -86.3523 -103.2308 9.1366 -0.0016 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -706.054439227 Eh
Zero-point correction 0.195314 Eh
Thermal correction to Energy 0.206664 Eh
Thermal correction to Enthalpy 0.207608 Eh
Thermal correction to Gibbs Free Energy 0.157948 Eh
Sum of electronic and zero-point Energies -705.859126 Eh
Sum of electronic and thermal Energies -705.847775 Eh
Sum of electronic and thermal Enthalpies -705.846831 Eh
Sum of electronic and thermal Free Energies -705.896491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9183 -0.9799 -0.0002 2.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7763 -86.5128 -103.2308 -9.1920 -0.0010 0.0021

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