GENERAL INFO

Title: 000100828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81240
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: -1146.14711823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 3.6449 -4.5968 5.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6693 -123.3580 -148.9432 -4.6868 -1.2125 5.8444

JOB |

Energies

Energy Value Units
SCF Done: -1146.14704952 Eh
Zero-point correction 0.293971 Eh
Thermal correction to Energy 0.315842 Eh
Thermal correction to Enthalpy 0.316787 Eh
Thermal correction to Gibbs Free Energy 0.237917 Eh
Sum of electronic and zero-point Energies -1145.853079 Eh
Sum of electronic and thermal Energies -1145.831207 Eh
Sum of electronic and thermal Enthalpies -1145.830263 Eh
Sum of electronic and thermal Free Energies -1145.909132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0196 -3.3450 -4.8800 5.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6144 -121.9798 -150.3394 -0.0440 0.0526 -4.2400

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