GENERAL INFO

Title: 000126038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 5
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: -1146.38608139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6201 2.3221 -0.4647 3.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3548 -143.4114 -151.6975 -12.4146 12.1696 6.3885

JOB |

Energies

Energy Value Units
SCF Done: -1146.38607614 Eh
Zero-point correction 0.310026 Eh
Thermal correction to Energy 0.331574 Eh
Thermal correction to Enthalpy 0.332518 Eh
Thermal correction to Gibbs Free Energy 0.259828 Eh
Sum of electronic and zero-point Energies -1146.076050 Eh
Sum of electronic and thermal Energies -1146.054503 Eh
Sum of electronic and thermal Enthalpies -1146.053558 Eh
Sum of electronic and thermal Free Energies -1146.126249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6067 -2.3206 -0.5403 3.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6696 -142.8825 -152.0909 -12.1088 -12.6773 -5.9240

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