GENERAL INFO

Title: 000034753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 O 4
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: -1146.13432972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0759 0.0059 0.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6578 -158.3212 -130.5184 -0.3482 -3.8568 0.1715

JOB |

Energies

Energy Value Units
SCF Done: -1146.13426186 Eh
Zero-point correction 0.295677 Eh
Thermal correction to Energy 0.316235 Eh
Thermal correction to Enthalpy 0.317179 Eh
Thermal correction to Gibbs Free Energy 0.241665 Eh
Sum of electronic and zero-point Energies -1145.838585 Eh
Sum of electronic and thermal Energies -1145.818027 Eh
Sum of electronic and thermal Enthalpies -1145.817083 Eh
Sum of electronic and thermal Free Energies -1145.892597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0053 0.0759 0.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6176 -129.5641 -158.3552 -6.9488 -0.0001 0.0070

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