GENERAL INFO

Title: 000240477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149628
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: -958.222655493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8269 -0.4215 -5.4919 5.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3296 -117.2796 -126.7011 0.4390 -1.5188 -1.0769

JOB |

Energies

Energy Value Units
SCF Done: -958.222649422 Eh
Zero-point correction 0.307201 Eh
Thermal correction to Energy 0.327995 Eh
Thermal correction to Enthalpy 0.328939 Eh
Thermal correction to Gibbs Free Energy 0.256924 Eh
Sum of electronic and zero-point Energies -957.915448 Eh
Sum of electronic and thermal Energies -957.894654 Eh
Sum of electronic and thermal Enthalpies -957.893710 Eh
Sum of electronic and thermal Free Energies -957.965725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7084 -5.1279 2.0569 5.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3537 -125.3996 -119.1309 -1.1420 0.7491 4.0610

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