GENERAL INFO

Title: 000121052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 1
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: -575.828608307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3681 3.6835 0.0043 3.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4331 -91.4201 -77.6443 9.8735 0.0066 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -575.828609539 Eh
Zero-point correction 0.186711 Eh
Thermal correction to Energy 0.197140 Eh
Thermal correction to Enthalpy 0.198084 Eh
Thermal correction to Gibbs Free Energy 0.150099 Eh
Sum of electronic and zero-point Energies -575.641898 Eh
Sum of electronic and thermal Energies -575.631469 Eh
Sum of electronic and thermal Enthalpies -575.630525 Eh
Sum of electronic and thermal Free Energies -575.678511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3909 -3.6750 0.0034 3.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5369 -91.0796 -77.6445 -9.9425 0.0125 0.0378

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