GENERAL INFO

Title: 000266715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3
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: -922.371937448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 -3.6921 2.1720 4.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0697 -132.9595 -115.8754 7.3879 5.7239 -1.8984

JOB |

Energies

Energy Value Units
SCF Done: -922.371969906 Eh
Zero-point correction 0.336927 Eh
Thermal correction to Energy 0.354934 Eh
Thermal correction to Enthalpy 0.355878 Eh
Thermal correction to Gibbs Free Energy 0.292518 Eh
Sum of electronic and zero-point Energies -922.035043 Eh
Sum of electronic and thermal Energies -922.017036 Eh
Sum of electronic and thermal Enthalpies -922.016092 Eh
Sum of electronic and thermal Free Energies -922.079452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0422 -3.9627 -1.6855 4.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8024 -132.5765 -116.9926 -5.8378 6.9656 4.4927

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