GENERAL INFO

Title: 000277723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.315288158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7575 -3.7617 -4.7448 7.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1648 -130.9575 -133.3485 10.0550 -18.7171 -3.4592

JOB |

Energies

Energy Value Units
SCF Done: -996.315299650 Eh
Zero-point correction 0.315850 Eh
Thermal correction to Energy 0.336663 Eh
Thermal correction to Enthalpy 0.337607 Eh
Thermal correction to Gibbs Free Energy 0.263806 Eh
Sum of electronic and zero-point Energies -995.999449 Eh
Sum of electronic and thermal Energies -995.978637 Eh
Sum of electronic and thermal Enthalpies -995.977693 Eh
Sum of electronic and thermal Free Energies -996.051494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6608 0.6305 5.3540 7.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9240 -126.7155 -133.2713 -20.0974 15.9039 -3.9372

Report data Creative Commons License
This HTML file Creative Commons License