GENERAL INFO

Title: 000274124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O7
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: -1334.67956632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4144 10.8540 -1.9997 11.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6060 -180.2461 -164.8572 7.4366 7.0568 3.8727

JOB |

Energies

Energy Value Units
SCF Done: -1334.67948829 Eh
Zero-point correction 0.324203 Eh
Thermal correction to Energy 0.347745 Eh
Thermal correction to Enthalpy 0.348689 Eh
Thermal correction to Gibbs Free Energy 0.270989 Eh
Sum of electronic and zero-point Energies -1334.355286 Eh
Sum of electronic and thermal Energies -1334.331744 Eh
Sum of electronic and thermal Enthalpies -1334.330799 Eh
Sum of electronic and thermal Free Energies -1334.408499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5526 -10.2463 -2.4901 11.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9324 -176.0269 -165.2878 10.6726 -5.8293 -5.2160

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