GENERAL INFO

Title: 000237136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3
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: -841.472972024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2151 -1.6309 -0.2543 1.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7471 -105.5085 -115.4817 -20.0613 -2.0635 0.9779

JOB |

Energies

Energy Value Units
SCF Done: -841.473026169 Eh
Zero-point correction 0.233409 Eh
Thermal correction to Energy 0.249830 Eh
Thermal correction to Enthalpy 0.250774 Eh
Thermal correction to Gibbs Free Energy 0.186779 Eh
Sum of electronic and zero-point Energies -841.239617 Eh
Sum of electronic and thermal Energies -841.223196 Eh
Sum of electronic and thermal Enthalpies -841.222252 Eh
Sum of electronic and thermal Free Energies -841.286248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2283 -1.6481 0.0491 1.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4295 -105.7966 -115.5761 19.7947 -0.0513 0.0492

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