GENERAL INFO

Title: 000231100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O5
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: -1072.59319152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3256 4.0254 0.9052 4.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8235 -134.7300 -126.6105 2.7108 -8.1195 -9.6370

JOB |

Energies

Energy Value Units
SCF Done: -1072.59324015 Eh
Zero-point correction 0.339241 Eh
Thermal correction to Energy 0.363028 Eh
Thermal correction to Enthalpy 0.363973 Eh
Thermal correction to Gibbs Free Energy 0.284418 Eh
Sum of electronic and zero-point Energies -1072.253999 Eh
Sum of electronic and thermal Energies -1072.230212 Eh
Sum of electronic and thermal Enthalpies -1072.229268 Eh
Sum of electronic and thermal Free Energies -1072.308822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2163 3.9558 -0.0597 4.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4631 -138.2595 -123.8176 -0.4867 -10.9122 -2.5271

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