GENERAL INFO

Title: 000295616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186934
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: -996.347233267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3491 1.0803 -4.7895 5.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8850 -129.4203 -134.8096 -10.6163 -21.0354 0.0603

JOB |

Energies

Energy Value Units
SCF Done: -996.347200471 Eh
Zero-point correction 0.318726 Eh
Thermal correction to Energy 0.337768 Eh
Thermal correction to Enthalpy 0.338712 Eh
Thermal correction to Gibbs Free Energy 0.272118 Eh
Sum of electronic and zero-point Energies -996.028474 Eh
Sum of electronic and thermal Energies -996.009433 Eh
Sum of electronic and thermal Enthalpies -996.008488 Eh
Sum of electronic and thermal Free Energies -996.075083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3072 -0.9638 4.8431 5.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8237 -129.9682 -135.4981 10.4919 20.8322 -0.6302

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