GENERAL INFO

Title: 000092421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -879.964656381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6673 2.2474 -2.5122 3.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1849 -119.2480 -108.3636 -1.4943 -2.1094 -3.4851

JOB |

Energies

Energy Value Units
SCF Done: -879.964642487 Eh
Zero-point correction 0.267752 Eh
Thermal correction to Energy 0.286321 Eh
Thermal correction to Enthalpy 0.287266 Eh
Thermal correction to Gibbs Free Energy 0.216873 Eh
Sum of electronic and zero-point Energies -879.696890 Eh
Sum of electronic and thermal Energies -879.678321 Eh
Sum of electronic and thermal Enthalpies -879.677377 Eh
Sum of electronic and thermal Free Energies -879.747770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6110 -1.4708 3.0637 3.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8569 -120.5702 -107.3985 1.9266 0.5796 0.1843

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