GENERAL INFO

Title: 000148344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 3
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: -994.867541096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9297 1.0111 2.4766 3.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6222 -115.5929 -140.4744 -6.6771 -9.7934 -3.6992

JOB |

Energies

Energy Value Units
SCF Done: -994.867537708 Eh
Zero-point correction 0.282695 Eh
Thermal correction to Energy 0.299776 Eh
Thermal correction to Enthalpy 0.300720 Eh
Thermal correction to Gibbs Free Energy 0.238501 Eh
Sum of electronic and zero-point Energies -994.584843 Eh
Sum of electronic and thermal Energies -994.567762 Eh
Sum of electronic and thermal Enthalpies -994.566818 Eh
Sum of electronic and thermal Free Energies -994.629037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9096 0.9936 -2.5070 3.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3257 -115.5089 -140.6510 6.3361 -9.2495 3.5322

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