GENERAL INFO

Title: 000182878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 7
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: -1295.45435630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8315 -5.7732 5.9903 9.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5743 -150.7411 -153.3410 -11.8558 -20.0601 9.5450

JOB |

Energies

Energy Value Units
SCF Done: -1295.45427218 Eh
Zero-point correction 0.293691 Eh
Thermal correction to Energy 0.317312 Eh
Thermal correction to Enthalpy 0.318256 Eh
Thermal correction to Gibbs Free Energy 0.238471 Eh
Sum of electronic and zero-point Energies -1295.160581 Eh
Sum of electronic and thermal Energies -1295.136960 Eh
Sum of electronic and thermal Enthalpies -1295.136016 Eh
Sum of electronic and thermal Free Energies -1295.215802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9108 1.8214 8.0694 9.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7306 -142.1564 -160.5214 -19.2271 11.7832 -5.3476

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