GENERAL INFO

Title: 000133728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 3
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: -921.205317736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5628 0.8457 -0.2589 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1289 -115.0133 -124.6024 24.4335 -0.3484 -0.6834

JOB |

Energies

Energy Value Units
SCF Done: -921.205318526 Eh
Zero-point correction 0.314519 Eh
Thermal correction to Energy 0.332578 Eh
Thermal correction to Enthalpy 0.333522 Eh
Thermal correction to Gibbs Free Energy 0.269888 Eh
Sum of electronic and zero-point Energies -920.890799 Eh
Sum of electronic and thermal Energies -920.872741 Eh
Sum of electronic and thermal Enthalpies -920.871797 Eh
Sum of electronic and thermal Free Energies -920.935430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5614 -0.8532 0.2534 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9995 -114.9251 -124.6116 -24.4089 0.3142 -0.6327

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