GENERAL INFO

Title: 000180510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 4
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: -1071.19059498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.0009 -1.5486 1.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8364 -125.6161 -135.1181 -9.1454 -0.0068 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1071.19064621 Eh
Zero-point correction 0.304193 Eh
Thermal correction to Energy 0.325750 Eh
Thermal correction to Enthalpy 0.326695 Eh
Thermal correction to Gibbs Free Energy 0.252057 Eh
Sum of electronic and zero-point Energies -1070.886453 Eh
Sum of electronic and thermal Energies -1070.864896 Eh
Sum of electronic and thermal Enthalpies -1070.863952 Eh
Sum of electronic and thermal Free Energies -1070.938590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.0014 -1.5489 1.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9192 -124.5322 -135.5788 -8.9468 -0.0034 0.0139

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