GENERAL INFO

Title: 000266871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O4
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: -1072.38682799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6162 0.2851 -2.8297 4.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9476 -128.4770 -134.0572 0.4975 -7.2780 -3.9909

JOB |

Energies

Energy Value Units
SCF Done: -1072.38674840 Eh
Zero-point correction 0.326490 Eh
Thermal correction to Energy 0.348232 Eh
Thermal correction to Enthalpy 0.349176 Eh
Thermal correction to Gibbs Free Energy 0.272117 Eh
Sum of electronic and zero-point Energies -1072.060258 Eh
Sum of electronic and thermal Energies -1072.038517 Eh
Sum of electronic and thermal Enthalpies -1072.037572 Eh
Sum of electronic and thermal Free Energies -1072.114631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7186 -0.4107 2.6773 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7923 -127.6232 -135.1994 -1.9573 7.0796 -3.0705

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