GENERAL INFO

Title: 000226224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134050
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: -958.270476794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8191 -0.1953 -3.2992 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2364 -123.6260 -116.3225 1.4386 0.0731 -1.8838

JOB |

Energies

Energy Value Units
SCF Done: -958.270301452 Eh
Zero-point correction 0.310149 Eh
Thermal correction to Energy 0.329858 Eh
Thermal correction to Enthalpy 0.330802 Eh
Thermal correction to Gibbs Free Energy 0.260443 Eh
Sum of electronic and zero-point Energies -957.960153 Eh
Sum of electronic and thermal Energies -957.940443 Eh
Sum of electronic and thermal Enthalpies -957.939499 Eh
Sum of electronic and thermal Free Energies -958.009858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2043 -1.1030 -3.5770 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6811 -122.6780 -117.3524 0.7468 0.0922 3.1697

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