GENERAL INFO

Title: 000287607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4
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: -920.242526183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1144 -0.2546 0.5252 1.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5132 -106.9065 -113.6583 1.8070 6.7110 0.0350

JOB |

Energies

Energy Value Units
SCF Done: -920.242469961 Eh
Zero-point correction 0.305218 Eh
Thermal correction to Energy 0.324657 Eh
Thermal correction to Enthalpy 0.325602 Eh
Thermal correction to Gibbs Free Energy 0.254494 Eh
Sum of electronic and zero-point Energies -919.937252 Eh
Sum of electronic and thermal Energies -919.917813 Eh
Sum of electronic and thermal Enthalpies -919.916868 Eh
Sum of electronic and thermal Free Energies -919.987976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2494 -0.0964 0.1054 1.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7407 -106.1829 -117.7317 2.0326 -4.4777 1.1436

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