GENERAL INFO

Title: 000019218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -728.920759740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3450 -1.0452 2.5730 4.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9604 -68.4578 -89.5283 6.7929 -7.5935 1.5071

JOB |

Energies

Energy Value Units
SCF Done: -728.920767161 Eh
Zero-point correction 0.266218 Eh
Thermal correction to Energy 0.283614 Eh
Thermal correction to Enthalpy 0.284558 Eh
Thermal correction to Gibbs Free Energy 0.218020 Eh
Sum of electronic and zero-point Energies -728.654549 Eh
Sum of electronic and thermal Energies -728.637153 Eh
Sum of electronic and thermal Enthalpies -728.636209 Eh
Sum of electronic and thermal Free Energies -728.702747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4242 2.6347 -2.4669 4.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6489 -76.1352 -88.9215 -5.9803 6.4429 5.3790

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