GENERAL INFO

Title: 000119096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 5
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: -996.581174549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5834 1.7203 -5.4101 5.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8700 -115.1690 -134.0316 -13.3930 8.4472 1.8328

JOB |

Energies

Energy Value Units
SCF Done: -996.581243751 Eh
Zero-point correction 0.328963 Eh
Thermal correction to Energy 0.351344 Eh
Thermal correction to Enthalpy 0.352288 Eh
Thermal correction to Gibbs Free Energy 0.273727 Eh
Sum of electronic and zero-point Energies -996.252281 Eh
Sum of electronic and thermal Energies -996.229900 Eh
Sum of electronic and thermal Enthalpies -996.228956 Eh
Sum of electronic and thermal Free Energies -996.307517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5137 3.6003 -4.4143 5.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3159 -119.6565 -130.9746 -14.4163 2.1590 7.8517

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