GENERAL INFO

Title: 000115089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 4
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: -998.697785073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2008 1.6164 -1.2622 5.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2186 -136.3339 -133.1105 -2.7665 -9.0997 -6.9538

JOB |

Energies

Energy Value Units
SCF Done: -998.697804442 Eh
Zero-point correction 0.360485 Eh
Thermal correction to Energy 0.382729 Eh
Thermal correction to Enthalpy 0.383673 Eh
Thermal correction to Gibbs Free Energy 0.306215 Eh
Sum of electronic and zero-point Energies -998.337319 Eh
Sum of electronic and thermal Energies -998.315076 Eh
Sum of electronic and thermal Enthalpies -998.314131 Eh
Sum of electronic and thermal Free Energies -998.391589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1614 1.6808 -1.3372 5.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3756 -136.6570 -132.7756 -3.3119 -9.1055 -6.6605

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