GENERAL INFO

Title: 000221786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130504
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: -992.740175171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7372 1.5226 2.0604 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8233 -133.6930 -130.9583 0.2250 3.5798 -2.5107

JOB |

Energies

Energy Value Units
SCF Done: -992.740221630 Eh
Zero-point correction 0.249791 Eh
Thermal correction to Energy 0.267765 Eh
Thermal correction to Enthalpy 0.268709 Eh
Thermal correction to Gibbs Free Energy 0.201138 Eh
Sum of electronic and zero-point Energies -992.490430 Eh
Sum of electronic and thermal Energies -992.472457 Eh
Sum of electronic and thermal Enthalpies -992.471513 Eh
Sum of electronic and thermal Free Energies -992.539083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7230 -2.0902 1.4888 2.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8702 -134.3549 -128.9748 3.2283 -1.4241 0.4874

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