GENERAL INFO

Title: 000226767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.379153807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7190 1.3253 -0.1828 2.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4786 -86.0580 -109.3200 7.4480 -1.1250 -2.5405

JOB |

Energies

Energy Value Units
SCF Done: -766.379104389 Eh
Zero-point correction 0.232458 Eh
Thermal correction to Energy 0.246875 Eh
Thermal correction to Enthalpy 0.247819 Eh
Thermal correction to Gibbs Free Energy 0.190126 Eh
Sum of electronic and zero-point Energies -766.146647 Eh
Sum of electronic and thermal Energies -766.132229 Eh
Sum of electronic and thermal Enthalpies -766.131285 Eh
Sum of electronic and thermal Free Energies -766.188978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4382 -1.6345 0.0654 2.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0969 -88.6122 -109.6115 -7.7483 0.2497 0.1825

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