GENERAL INFO

Title: 000223604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.351954300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5318 -0.2709 -2.6417 2.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9141 -106.1885 -144.2379 -0.2342 0.4278 -2.6182

JOB |

Energies

Energy Value Units
SCF Done: -996.351959731 Eh
Zero-point correction 0.316664 Eh
Thermal correction to Energy 0.337093 Eh
Thermal correction to Enthalpy 0.338037 Eh
Thermal correction to Gibbs Free Energy 0.263251 Eh
Sum of electronic and zero-point Energies -996.035296 Eh
Sum of electronic and thermal Energies -996.014867 Eh
Sum of electronic and thermal Enthalpies -996.013923 Eh
Sum of electronic and thermal Free Energies -996.088709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5357 -0.5551 -2.5960 2.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9089 -107.1546 -143.1279 -0.2381 0.4483 -6.5256

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