GENERAL INFO

Title: 000231060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O6
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: -1220.33181610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6553 -0.7546 1.3347 1.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9601 -149.4001 -148.4843 0.2741 -12.2883 1.9830

JOB |

Energies

Energy Value Units
SCF Done: -1220.33181266 Eh
Zero-point correction 0.291506 Eh
Thermal correction to Energy 0.313720 Eh
Thermal correction to Enthalpy 0.314664 Eh
Thermal correction to Gibbs Free Energy 0.234519 Eh
Sum of electronic and zero-point Energies -1220.040307 Eh
Sum of electronic and thermal Energies -1220.018092 Eh
Sum of electronic and thermal Enthalpies -1220.017148 Eh
Sum of electronic and thermal Free Energies -1220.097294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7659 0.6159 -1.3474 1.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1456 -148.0447 -150.9579 6.4340 -5.0245 0.8528

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