GENERAL INFO

Title: 000273394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O5
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: -994.172888530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6257 -1.3117 0.7135 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0404 -122.9958 -125.2825 -17.4754 4.3134 4.2972

JOB |

Energies

Energy Value Units
SCF Done: -994.172862683 Eh
Zero-point correction 0.287325 Eh
Thermal correction to Energy 0.306396 Eh
Thermal correction to Enthalpy 0.307340 Eh
Thermal correction to Gibbs Free Energy 0.239063 Eh
Sum of electronic and zero-point Energies -993.885537 Eh
Sum of electronic and thermal Energies -993.866467 Eh
Sum of electronic and thermal Enthalpies -993.865523 Eh
Sum of electronic and thermal Free Energies -993.933800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7149 0.9893 -0.6462 4.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6784 -124.5133 -126.2052 15.4832 -4.1316 5.0242

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