GENERAL INFO

Title: 000275161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192150
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: -922.382045797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4796 0.4920 -0.1486 1.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1162 -109.6157 -128.7392 2.2562 3.5411 2.2436

JOB |

Energies

Energy Value Units
SCF Done: -922.382113319 Eh
Zero-point correction 0.331574 Eh
Thermal correction to Energy 0.352547 Eh
Thermal correction to Enthalpy 0.353491 Eh
Thermal correction to Gibbs Free Energy 0.282832 Eh
Sum of electronic and zero-point Energies -922.050539 Eh
Sum of electronic and thermal Energies -922.029566 Eh
Sum of electronic and thermal Enthalpies -922.028622 Eh
Sum of electronic and thermal Free Energies -922.099281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4555 -0.5499 -0.1802 1.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7049 -110.4250 -128.3067 2.0065 -2.6000 -4.5470

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