GENERAL INFO

Title: 000094765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -727.140339825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5717 -0.0841 0.0271 2.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7524 -79.5789 -103.5015 1.1315 -0.0098 -1.6071

JOB |

Energies

Energy Value Units
SCF Done: -727.140333400 Eh
Zero-point correction 0.205193 Eh
Thermal correction to Energy 0.217775 Eh
Thermal correction to Enthalpy 0.218719 Eh
Thermal correction to Gibbs Free Energy 0.165650 Eh
Sum of electronic and zero-point Energies -726.935141 Eh
Sum of electronic and thermal Energies -726.922558 Eh
Sum of electronic and thermal Enthalpies -726.921614 Eh
Sum of electronic and thermal Free Energies -726.974683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5720 -0.0788 0.0022 2.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1224 -79.6665 -103.6062 1.8961 -0.0191 0.0078

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