GENERAL INFO

Title: 000284045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4
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: -959.396949299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 0.3943 -0.0246 0.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6870 -116.3184 -124.2922 0.1116 1.5196 -2.2368

JOB |

Energies

Energy Value Units
SCF Done: -959.396956909 Eh
Zero-point correction 0.330136 Eh
Thermal correction to Energy 0.352072 Eh
Thermal correction to Enthalpy 0.353016 Eh
Thermal correction to Gibbs Free Energy 0.277039 Eh
Sum of electronic and zero-point Energies -959.066820 Eh
Sum of electronic and thermal Energies -959.044885 Eh
Sum of electronic and thermal Enthalpies -959.043941 Eh
Sum of electronic and thermal Free Energies -959.119918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1403 0.3660 -0.1160 0.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9495 -115.9552 -124.4355 -0.0916 2.6290 -1.2877

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