GENERAL INFO

Title: 000027751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 6
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: -1221.56741756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 1.3823 -1.3963 1.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6553 -109.4811 -172.3264 0.0099 -0.0023 -3.7894

JOB |

Energies

Energy Value Units
SCF Done: -1221.56741780 Eh
Zero-point correction 0.310064 Eh
Thermal correction to Energy 0.333758 Eh
Thermal correction to Enthalpy 0.334702 Eh
Thermal correction to Gibbs Free Energy 0.253416 Eh
Sum of electronic and zero-point Energies -1221.257354 Eh
Sum of electronic and thermal Energies -1221.233660 Eh
Sum of electronic and thermal Enthalpies -1221.232716 Eh
Sum of electronic and thermal Free Energies -1221.314002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -1.3855 1.3932 1.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6553 -109.8942 -172.2943 -0.0009 0.0005 -3.4557

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