GENERAL INFO

Title: 000132248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1146.41481371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3876 -1.2962 -0.7429 1.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9773 -152.4093 -147.0841 11.8097 -8.2229 8.2981

JOB |

Energies

Energy Value Units
SCF Done: -1146.41482616 Eh
Zero-point correction 0.309980 Eh
Thermal correction to Energy 0.331065 Eh
Thermal correction to Enthalpy 0.332010 Eh
Thermal correction to Gibbs Free Energy 0.260698 Eh
Sum of electronic and zero-point Energies -1146.104846 Eh
Sum of electronic and thermal Energies -1146.083761 Eh
Sum of electronic and thermal Enthalpies -1146.082817 Eh
Sum of electronic and thermal Free Energies -1146.154128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3664 1.3163 0.7178 1.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3153 -151.8146 -147.5163 -12.1639 8.5473 8.2009

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