GENERAL INFO

Title: 000181883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 5
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: -1147.57066098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0644 0.5481 0.2152 0.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1402 -149.2793 -139.9536 4.0053 -14.1954 2.8756

JOB |

Energies

Energy Value Units
SCF Done: -1147.57068644 Eh
Zero-point correction 0.331902 Eh
Thermal correction to Energy 0.352499 Eh
Thermal correction to Enthalpy 0.353444 Eh
Thermal correction to Gibbs Free Energy 0.283784 Eh
Sum of electronic and zero-point Energies -1147.238784 Eh
Sum of electronic and thermal Energies -1147.218187 Eh
Sum of electronic and thermal Enthalpies -1147.217243 Eh
Sum of electronic and thermal Free Energies -1147.286903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0582 0.5582 -0.1907 0.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2024 -149.0567 -140.1131 -2.9843 -14.4748 -3.3931

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