GENERAL INFO

Title: 000260506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O4
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: -992.744712149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6697 6.0342 -0.4163 7.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0323 -133.5484 -123.1663 0.8535 -0.8589 -8.0486

JOB |

Energies

Energy Value Units
SCF Done: -992.744698087 Eh
Zero-point correction 0.249029 Eh
Thermal correction to Energy 0.267329 Eh
Thermal correction to Enthalpy 0.268273 Eh
Thermal correction to Gibbs Free Energy 0.199373 Eh
Sum of electronic and zero-point Energies -992.495669 Eh
Sum of electronic and thermal Energies -992.477370 Eh
Sum of electronic and thermal Enthalpies -992.476425 Eh
Sum of electronic and thermal Free Energies -992.545325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9584 5.7030 1.3627 7.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0755 -127.2166 -128.7985 0.9824 -1.2538 -10.0239

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