GENERAL INFO

Title: 000234649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O4
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: -993.961120521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0922 0.3876 -0.6049 5.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0426 -117.4436 -126.7658 -14.1479 1.7416 2.8433

JOB |

Energies

Energy Value Units
SCF Done: -993.961100600 Eh
Zero-point correction 0.270771 Eh
Thermal correction to Energy 0.289953 Eh
Thermal correction to Enthalpy 0.290897 Eh
Thermal correction to Gibbs Free Energy 0.220858 Eh
Sum of electronic and zero-point Energies -993.690330 Eh
Sum of electronic and thermal Energies -993.671148 Eh
Sum of electronic and thermal Enthalpies -993.670204 Eh
Sum of electronic and thermal Free Energies -993.740242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0859 0.5021 0.5757 5.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2700 -117.9917 -127.1968 15.0380 2.9569 -1.4387

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