GENERAL INFO

Title: 000231113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -919.037183869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2857 -0.3514 -1.7996 1.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5135 -123.2748 -124.0712 -1.5578 0.0376 -2.0448

JOB |

Energies

Energy Value Units
SCF Done: -919.037170162 Eh
Zero-point correction 0.280766 Eh
Thermal correction to Energy 0.300049 Eh
Thermal correction to Enthalpy 0.300993 Eh
Thermal correction to Gibbs Free Energy 0.232399 Eh
Sum of electronic and zero-point Energies -918.756404 Eh
Sum of electronic and thermal Energies -918.737121 Eh
Sum of electronic and thermal Enthalpies -918.736177 Eh
Sum of electronic and thermal Free Energies -918.804771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 0.4161 -1.7928 1.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4855 -123.4478 -123.7771 -1.5206 -1.3431 2.1631

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