GENERAL INFO

Title: 000267556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O4
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: -882.083054592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6670 2.8273 3.2896 5.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5252 -114.1457 -119.5124 8.2931 -6.8468 -5.4266

JOB |

Energies

Energy Value Units
SCF Done: -882.083100163 Eh
Zero-point correction 0.296664 Eh
Thermal correction to Energy 0.315303 Eh
Thermal correction to Enthalpy 0.316247 Eh
Thermal correction to Gibbs Free Energy 0.249967 Eh
Sum of electronic and zero-point Energies -881.786437 Eh
Sum of electronic and thermal Energies -881.767797 Eh
Sum of electronic and thermal Enthalpies -881.766853 Eh
Sum of electronic and thermal Free Energies -881.833134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5024 3.6189 -2.6277 5.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3522 -118.7523 -117.9538 -6.0540 -9.6476 5.4647

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