GENERAL INFO

Title: 000252946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158711
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: -996.326388513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6199 -0.4584 0.0188 2.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5894 -121.4428 -130.8527 -9.3432 -6.9352 -0.8579

JOB |

Energies

Energy Value Units
SCF Done: -996.326383830 Eh
Zero-point correction 0.315393 Eh
Thermal correction to Energy 0.336730 Eh
Thermal correction to Enthalpy 0.337674 Eh
Thermal correction to Gibbs Free Energy 0.260956 Eh
Sum of electronic and zero-point Energies -996.010991 Eh
Sum of electronic and thermal Energies -995.989654 Eh
Sum of electronic and thermal Enthalpies -995.988710 Eh
Sum of electronic and thermal Free Energies -996.065428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6356 0.3318 0.1249 2.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6677 -122.3577 -131.0926 -8.4181 5.2413 1.9201

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