GENERAL INFO

Title: 000147072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -991.474740835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4029 -3.1924 0.4530 4.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9935 -129.4454 -131.6243 19.3004 -1.3549 1.9126

JOB |

Energies

Energy Value Units
SCF Done: -991.474725192 Eh
Zero-point correction 0.227172 Eh
Thermal correction to Energy 0.244197 Eh
Thermal correction to Enthalpy 0.245141 Eh
Thermal correction to Gibbs Free Energy 0.182918 Eh
Sum of electronic and zero-point Energies -991.247554 Eh
Sum of electronic and thermal Energies -991.230528 Eh
Sum of electronic and thermal Enthalpies -991.229584 Eh
Sum of electronic and thermal Free Energies -991.291807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3674 -3.2294 -0.4563 4.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5583 -130.0013 -131.6272 -18.8677 -0.9579 -2.1034

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