GENERAL INFO

Title: 000284143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O3
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: -955.583286285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 6.2571 0.0012 6.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6680 -147.9214 -127.6035 0.0263 7.0779 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -955.583286283 Eh
Zero-point correction 0.252844 Eh
Thermal correction to Energy 0.268837 Eh
Thermal correction to Enthalpy 0.269781 Eh
Thermal correction to Gibbs Free Energy 0.209060 Eh
Sum of electronic and zero-point Energies -955.330443 Eh
Sum of electronic and thermal Energies -955.314449 Eh
Sum of electronic and thermal Enthalpies -955.313505 Eh
Sum of electronic and thermal Free Energies -955.374226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -6.2571 -0.0012 6.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6679 -147.1776 -127.6035 0.0040 -7.0779 -0.0041

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