GENERAL INFO

Title: 000187366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -993.927133504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 -1.8769 4.5821 5.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7626 -119.0199 -130.5002 5.3688 1.9528 0.1878

JOB |

Energies

Energy Value Units
SCF Done: -993.927140123 Eh
Zero-point correction 0.273234 Eh
Thermal correction to Energy 0.290899 Eh
Thermal correction to Enthalpy 0.291843 Eh
Thermal correction to Gibbs Free Energy 0.227494 Eh
Sum of electronic and zero-point Energies -993.653906 Eh
Sum of electronic and thermal Energies -993.636242 Eh
Sum of electronic and thermal Enthalpies -993.635297 Eh
Sum of electronic and thermal Free Energies -993.699646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1622 0.4804 4.8432 5.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6469 -117.1788 -130.3506 -5.9240 2.6370 -0.0839

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