GENERAL INFO

Title: 000245918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O5
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: -1069.06285384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8684 2.9267 1.1097 3.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9090 -121.1999 -135.2957 -15.7649 13.4409 4.1526

JOB |

Energies

Energy Value Units
SCF Done: -1069.06282340 Eh
Zero-point correction 0.275506 Eh
Thermal correction to Energy 0.295774 Eh
Thermal correction to Enthalpy 0.296718 Eh
Thermal correction to Gibbs Free Energy 0.225385 Eh
Sum of electronic and zero-point Energies -1068.787317 Eh
Sum of electronic and thermal Energies -1068.767049 Eh
Sum of electronic and thermal Enthalpies -1068.766105 Eh
Sum of electronic and thermal Free Energies -1068.837438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 0.5773 -2.9733 3.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9414 -139.9493 -122.6849 15.1404 -4.7445 -2.9291

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