GENERAL INFO

Title: 000073495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -959.592442752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8970 1.5236 -1.4988 3.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4653 -137.4996 -122.8563 7.0332 -0.5924 -5.6480

JOB |

Energies

Energy Value Units
SCF Done: -959.592517036 Eh
Zero-point correction 0.348189 Eh
Thermal correction to Energy 0.367683 Eh
Thermal correction to Enthalpy 0.368627 Eh
Thermal correction to Gibbs Free Energy 0.303455 Eh
Sum of electronic and zero-point Energies -959.244328 Eh
Sum of electronic and thermal Energies -959.224834 Eh
Sum of electronic and thermal Enthalpies -959.223890 Eh
Sum of electronic and thermal Free Energies -959.289062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8486 -1.4770 1.6316 3.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2966 -138.1248 -122.5268 -6.5774 0.6395 -4.6861

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