GENERAL INFO

Title: 000297157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189255
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: -920.249635404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8076 -2.2213 1.4334 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7964 -121.2817 -109.9260 5.3504 0.1233 5.8139

JOB |

Energies

Energy Value Units
SCF Done: -920.249466722 Eh
Zero-point correction 0.308851 Eh
Thermal correction to Energy 0.325512 Eh
Thermal correction to Enthalpy 0.326456 Eh
Thermal correction to Gibbs Free Energy 0.263516 Eh
Sum of electronic and zero-point Energies -919.940616 Eh
Sum of electronic and thermal Energies -919.923955 Eh
Sum of electronic and thermal Enthalpies -919.923011 Eh
Sum of electronic and thermal Free Energies -919.985951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0697 1.2381 2.2278 2.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4876 -109.2730 -123.7725 0.8960 -2.3556 -4.9418

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