GENERAL INFO

Title: 000246837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O5
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: -803.905716698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8087 0.0969 0.0462 3.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0061 -85.9086 -99.5558 0.8760 5.6367 4.9150

JOB |

Energies

Energy Value Units
SCF Done: -803.905786544 Eh
Zero-point correction 0.259814 Eh
Thermal correction to Energy 0.275855 Eh
Thermal correction to Enthalpy 0.276799 Eh
Thermal correction to Gibbs Free Energy 0.213547 Eh
Sum of electronic and zero-point Energies -803.645973 Eh
Sum of electronic and thermal Energies -803.629932 Eh
Sum of electronic and thermal Enthalpies -803.628988 Eh
Sum of electronic and thermal Free Energies -803.692240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7947 -0.3319 0.0712 3.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5254 -85.0450 -100.8018 2.4990 -5.5827 -2.3735

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