GENERAL INFO

Title: 000245922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O5
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: -1067.86173646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3619 -0.2930 2.8999 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9985 -127.6370 -138.8843 -12.1478 4.7568 -5.7316

JOB |

Energies

Energy Value Units
SCF Done: -1067.86167351 Eh
Zero-point correction 0.255150 Eh
Thermal correction to Energy 0.273519 Eh
Thermal correction to Enthalpy 0.274464 Eh
Thermal correction to Gibbs Free Energy 0.206212 Eh
Sum of electronic and zero-point Energies -1067.606523 Eh
Sum of electronic and thermal Energies -1067.588154 Eh
Sum of electronic and thermal Enthalpies -1067.587210 Eh
Sum of electronic and thermal Free Energies -1067.655461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3657 0.3957 -2.8852 3.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3910 -132.3776 -136.4204 9.1009 7.5248 6.4867

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