GENERAL INFO

Title: 000219941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O4
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: -958.284419754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5995 1.2288 -0.9626 3.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5677 -114.1014 -134.7333 -18.2985 -2.0743 0.4345

JOB |

Energies

Energy Value Units
SCF Done: -958.284490884 Eh
Zero-point correction 0.310753 Eh
Thermal correction to Energy 0.331061 Eh
Thermal correction to Enthalpy 0.332006 Eh
Thermal correction to Gibbs Free Energy 0.258961 Eh
Sum of electronic and zero-point Energies -957.973738 Eh
Sum of electronic and thermal Energies -957.953429 Eh
Sum of electronic and thermal Enthalpies -957.952485 Eh
Sum of electronic and thermal Free Energies -958.025530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5346 1.5149 0.6908 3.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3255 -116.7719 -133.4915 15.8981 -6.5917 -4.4371

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