GENERAL INFO

Title: 000299158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O4
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: -1109.33194797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7152 -2.5852 1.6050 3.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7427 -131.5463 -162.0301 -8.6581 -0.9247 -7.8341

JOB |

Energies

Energy Value Units
SCF Done: -1109.33191230 Eh
Zero-point correction 0.311529 Eh
Thermal correction to Energy 0.332244 Eh
Thermal correction to Enthalpy 0.333188 Eh
Thermal correction to Gibbs Free Energy 0.261504 Eh
Sum of electronic and zero-point Energies -1109.020383 Eh
Sum of electronic and thermal Energies -1108.999669 Eh
Sum of electronic and thermal Enthalpies -1108.998724 Eh
Sum of electronic and thermal Free Energies -1109.070408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6819 2.3580 -1.9516 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3457 -136.6048 -157.0062 5.3904 -4.2877 -13.6537

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