GENERAL INFO

Title: 000263311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O3
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: -958.059050346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0602 5.6950 2.1709 7.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1398 -125.7668 -124.5113 -6.4740 -10.4113 -5.8250

JOB |

Energies

Energy Value Units
SCF Done: -958.059055740 Eh
Zero-point correction 0.298992 Eh
Thermal correction to Energy 0.316735 Eh
Thermal correction to Enthalpy 0.317679 Eh
Thermal correction to Gibbs Free Energy 0.253399 Eh
Sum of electronic and zero-point Energies -957.760063 Eh
Sum of electronic and thermal Energies -957.742321 Eh
Sum of electronic and thermal Enthalpies -957.741377 Eh
Sum of electronic and thermal Free Energies -957.805657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8068 -5.3515 -1.3734 7.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4648 -128.4930 -124.0679 8.1193 8.5477 -7.4490

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