GENERAL INFO

Title: 000240481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O6
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: -1147.72364544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9145 -3.1064 -0.2342 3.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2254 -132.1514 -136.9374 0.3680 7.2672 -5.8950

JOB |

Energies

Energy Value Units
SCF Done: -1147.72363129 Eh
Zero-point correction 0.342384 Eh
Thermal correction to Energy 0.367709 Eh
Thermal correction to Enthalpy 0.368653 Eh
Thermal correction to Gibbs Free Energy 0.286544 Eh
Sum of electronic and zero-point Energies -1147.381247 Eh
Sum of electronic and thermal Energies -1147.355923 Eh
Sum of electronic and thermal Enthalpies -1147.354978 Eh
Sum of electronic and thermal Free Energies -1147.437087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2896 -2.9130 0.6254 3.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8920 -129.9401 -137.1625 -2.2005 10.7968 4.0314

Report data Creative Commons License
This HTML file Creative Commons License