GENERAL INFO

Title: 000252709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O3
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: -917.631212183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6394 4.2963 -1.1889 4.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2699 -119.7452 -113.8614 11.8723 1.2328 3.8359

JOB |

Energies

Energy Value Units
SCF Done: -917.631188626 Eh
Zero-point correction 0.246812 Eh
Thermal correction to Energy 0.263562 Eh
Thermal correction to Enthalpy 0.264506 Eh
Thermal correction to Gibbs Free Energy 0.200544 Eh
Sum of electronic and zero-point Energies -917.384377 Eh
Sum of electronic and thermal Energies -917.367627 Eh
Sum of electronic and thermal Enthalpies -917.366683 Eh
Sum of electronic and thermal Free Energies -917.430645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5547 -4.3462 -1.0393 4.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4065 -121.9647 -112.7077 -9.6604 -6.0679 -0.9731

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