GENERAL INFO

Title: 000230444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O4
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: -1071.24274649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9983 0.0009 0.0000 1.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3835 -121.4779 -117.5620 -0.0094 0.0046 -13.1779

JOB |

Energies

Energy Value Units
SCF Done: -1071.24273616 Eh
Zero-point correction 0.306653 Eh
Thermal correction to Energy 0.327357 Eh
Thermal correction to Enthalpy 0.328301 Eh
Thermal correction to Gibbs Free Energy 0.256044 Eh
Sum of electronic and zero-point Energies -1070.936083 Eh
Sum of electronic and thermal Energies -1070.915379 Eh
Sum of electronic and thermal Enthalpies -1070.914435 Eh
Sum of electronic and thermal Free Energies -1070.986692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9992 -0.0005 0.0012 1.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9558 -109.7333 -129.3085 -0.0056 0.0054 9.0398

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