GENERAL INFO

Title: 000287645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O4
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: -998.680612226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 -1.3310 -0.8774 1.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0554 -132.7888 -131.8045 -5.1371 -0.3893 0.2097

JOB |

Energies

Energy Value Units
SCF Done: -998.680702896 Eh
Zero-point correction 0.363657 Eh
Thermal correction to Energy 0.383523 Eh
Thermal correction to Enthalpy 0.384467 Eh
Thermal correction to Gibbs Free Energy 0.311691 Eh
Sum of electronic and zero-point Energies -998.317046 Eh
Sum of electronic and thermal Energies -998.297180 Eh
Sum of electronic and thermal Enthalpies -998.296236 Eh
Sum of electronic and thermal Free Energies -998.369012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9023 -0.8262 1.3713 1.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8369 -132.9031 -131.9039 3.9458 -3.3365 0.2571

Report data Creative Commons License
This HTML file Creative Commons License