GENERAL INFO

Title: 000293249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O5
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: -1071.44483495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9517 -3.1856 1.1046 3.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6527 -147.0039 -122.8934 5.8131 5.4110 6.6795

JOB |

Energies

Energy Value Units
SCF Done: -1071.44483548 Eh
Zero-point correction 0.318440 Eh
Thermal correction to Energy 0.340086 Eh
Thermal correction to Enthalpy 0.341030 Eh
Thermal correction to Gibbs Free Energy 0.266858 Eh
Sum of electronic and zero-point Energies -1071.126396 Eh
Sum of electronic and thermal Energies -1071.104750 Eh
Sum of electronic and thermal Enthalpies -1071.103806 Eh
Sum of electronic and thermal Free Energies -1071.177977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8323 -3.4022 -0.0856 3.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3436 -149.0278 -120.7826 -5.7124 7.3435 1.4698

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