GENERAL INFO

Title: 000270485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O6
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: -1260.82575648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7842 -1.2160 1.2965 1.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3869 -117.6759 -178.2508 6.2429 0.6969 -3.7283

JOB |

Energies

Energy Value Units
SCF Done: -1260.82578895 Eh
Zero-point correction 0.337521 Eh
Thermal correction to Energy 0.363638 Eh
Thermal correction to Enthalpy 0.364582 Eh
Thermal correction to Gibbs Free Energy 0.279069 Eh
Sum of electronic and zero-point Energies -1260.488268 Eh
Sum of electronic and thermal Energies -1260.462151 Eh
Sum of electronic and thermal Enthalpies -1260.461207 Eh
Sum of electronic and thermal Free Energies -1260.546720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8386 -1.1693 1.3051 1.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3978 -118.3580 -177.8191 6.4524 2.0945 -5.3699

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