GENERAL INFO

Title: 000287606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184758
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: -996.358616608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6256 -0.7266 -0.4429 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3812 -110.1829 -131.5501 3.8591 -4.8760 5.7329

JOB |

Energies

Energy Value Units
SCF Done: -996.358653431 Eh
Zero-point correction 0.315649 Eh
Thermal correction to Energy 0.336678 Eh
Thermal correction to Enthalpy 0.337622 Eh
Thermal correction to Gibbs Free Energy 0.263507 Eh
Sum of electronic and zero-point Energies -996.043004 Eh
Sum of electronic and thermal Energies -996.021975 Eh
Sum of electronic and thermal Enthalpies -996.021031 Eh
Sum of electronic and thermal Free Energies -996.095147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7705 -0.2276 0.4273 1.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6106 -107.9803 -132.1194 -0.0591 -6.4509 -1.6463

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