GENERAL INFO

Title: 000230028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O5
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: -995.323946078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0125 0.9650 -0.5007 2.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0843 -111.9789 -117.1417 5.8743 3.4142 -0.3879

JOB |

Energies

Energy Value Units
SCF Done: -995.323873654 Eh
Zero-point correction 0.305902 Eh
Thermal correction to Energy 0.327505 Eh
Thermal correction to Enthalpy 0.328449 Eh
Thermal correction to Gibbs Free Energy 0.250236 Eh
Sum of electronic and zero-point Energies -995.017972 Eh
Sum of electronic and thermal Energies -994.996369 Eh
Sum of electronic and thermal Enthalpies -994.995424 Eh
Sum of electronic and thermal Free Energies -995.073637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9731 -0.7670 -0.8669 2.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0134 -114.0810 -120.0752 8.7979 -9.5068 2.1328

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