GENERAL INFO

Title: 000112408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -806.311147634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3650 0.1204 2.3692 4.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9092 -102.2849 -98.5212 0.5057 -3.3465 -3.5641

JOB |

Energies

Energy Value Units
SCF Done: -806.311106204 Eh
Zero-point correction 0.301396 Eh
Thermal correction to Energy 0.320253 Eh
Thermal correction to Enthalpy 0.321197 Eh
Thermal correction to Gibbs Free Energy 0.252397 Eh
Sum of electronic and zero-point Energies -806.009711 Eh
Sum of electronic and thermal Energies -805.990853 Eh
Sum of electronic and thermal Enthalpies -805.989909 Eh
Sum of electronic and thermal Free Energies -806.058709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1605 -0.0766 2.6372 4.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3577 -101.4989 -99.5073 1.7977 1.8076 3.9641

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