GENERAL INFO

Title: 000228891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142010
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: -996.371706402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8724 0.3543 -0.7411 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6072 -118.5960 -129.5372 -2.2074 -4.5653 0.3985

JOB |

Energies

Energy Value Units
SCF Done: -996.371684031 Eh
Zero-point correction 0.317462 Eh
Thermal correction to Energy 0.337906 Eh
Thermal correction to Enthalpy 0.338850 Eh
Thermal correction to Gibbs Free Energy 0.263634 Eh
Sum of electronic and zero-point Energies -996.054222 Eh
Sum of electronic and thermal Energies -996.033778 Eh
Sum of electronic and thermal Enthalpies -996.032834 Eh
Sum of electronic and thermal Free Energies -996.108050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8871 0.3303 0.7144 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7445 -118.5318 -129.6166 2.2001 -4.4164 -0.8314

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