GENERAL INFO

Title: 000176718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1221.41233910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.1118 0.0032 0.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2056 -137.9374 -146.5667 -0.0139 -8.9385 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1221.41234359 Eh
Zero-point correction 0.312727 Eh
Thermal correction to Energy 0.335694 Eh
Thermal correction to Enthalpy 0.336638 Eh
Thermal correction to Gibbs Free Energy 0.255875 Eh
Sum of electronic and zero-point Energies -1221.099617 Eh
Sum of electronic and thermal Energies -1221.076650 Eh
Sum of electronic and thermal Enthalpies -1221.075706 Eh
Sum of electronic and thermal Free Energies -1221.156468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.1118 0.0032 0.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4441 -137.9326 -146.3279 -0.0038 -8.6688 0.0104

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