GENERAL INFO

Title: 000100633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -992.721391058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0005 -3.1269 -1.7160 3.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8733 -117.3301 -130.3884 -4.5065 -0.3852 -0.9413

JOB |

Energies

Energy Value Units
SCF Done: -992.721349163 Eh
Zero-point correction 0.251152 Eh
Thermal correction to Energy 0.268607 Eh
Thermal correction to Enthalpy 0.269551 Eh
Thermal correction to Gibbs Free Energy 0.205090 Eh
Sum of electronic and zero-point Energies -992.470197 Eh
Sum of electronic and thermal Energies -992.452742 Eh
Sum of electronic and thermal Enthalpies -992.451798 Eh
Sum of electronic and thermal Free Energies -992.516260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8605 -3.3079 1.4294 3.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8692 -117.9313 -130.1871 4.4555 1.0302 2.7436

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