GENERAL INFO

Title: 000125848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1220.33444250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8051 4.8793 0.6684 4.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4910 -112.2632 -148.0757 6.1427 -1.4918 1.8343

JOB |

Energies

Energy Value Units
SCF Done: -1220.33445757 Eh
Zero-point correction 0.292261 Eh
Thermal correction to Energy 0.313386 Eh
Thermal correction to Enthalpy 0.314330 Eh
Thermal correction to Gibbs Free Energy 0.243706 Eh
Sum of electronic and zero-point Energies -1220.042197 Eh
Sum of electronic and thermal Energies -1220.021072 Eh
Sum of electronic and thermal Enthalpies -1220.020128 Eh
Sum of electronic and thermal Free Energies -1220.090751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7452 4.8854 -0.6926 4.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4453 -111.6773 -148.0112 -7.1722 -1.2090 -2.1164

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