GENERAL INFO

Title: 000273440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170563
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: -995.341095666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5490 6.4032 0.2421 6.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2062 -140.8378 -117.1695 7.2259 -5.4531 -8.3157

JOB |

Energies

Energy Value Units
SCF Done: -995.341058151 Eh
Zero-point correction 0.307113 Eh
Thermal correction to Energy 0.326905 Eh
Thermal correction to Enthalpy 0.327849 Eh
Thermal correction to Gibbs Free Energy 0.259611 Eh
Sum of electronic and zero-point Energies -995.033945 Eh
Sum of electronic and thermal Energies -995.014153 Eh
Sum of electronic and thermal Enthalpies -995.013209 Eh
Sum of electronic and thermal Free Energies -995.081447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1793 -6.4776 0.3297 6.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7860 -139.9011 -117.4965 9.5849 4.7389 8.6243

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