GENERAL INFO

Title: 000291963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181494
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: -996.358000746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4605 0.0761 2.0102 2.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6875 -119.7177 -123.1482 -2.5349 -7.9483 -1.5856

JOB |

Energies

Energy Value Units
SCF Done: -996.357960953 Eh
Zero-point correction 0.317170 Eh
Thermal correction to Energy 0.337584 Eh
Thermal correction to Enthalpy 0.338529 Eh
Thermal correction to Gibbs Free Energy 0.263574 Eh
Sum of electronic and zero-point Energies -996.040791 Eh
Sum of electronic and thermal Energies -996.020376 Eh
Sum of electronic and thermal Enthalpies -996.019432 Eh
Sum of electronic and thermal Free Energies -996.094387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2374 0.1400 -2.1515 2.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5211 -120.0541 -124.9165 2.0859 -7.5275 2.3367

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