GENERAL INFO

Title: 000260071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159778
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: -1071.41157114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5524 7.1582 0.6014 7.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1907 -121.4815 -140.1118 16.8122 -7.4461 -0.3821

JOB |

Energies

Energy Value Units
SCF Done: -1071.41155463 Eh
Zero-point correction 0.317417 Eh
Thermal correction to Energy 0.339605 Eh
Thermal correction to Enthalpy 0.340549 Eh
Thermal correction to Gibbs Free Energy 0.263619 Eh
Sum of electronic and zero-point Energies -1071.094138 Eh
Sum of electronic and thermal Energies -1071.071950 Eh
Sum of electronic and thermal Enthalpies -1071.071006 Eh
Sum of electronic and thermal Free Energies -1071.147936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2344 7.2191 1.0059 7.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7261 -122.2571 -139.3558 17.3516 -7.7503 0.9307

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