GENERAL INFO

Title: 000291268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O5
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: -726.539882360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8792 2.3146 -0.6293 3.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8738 -83.1683 -85.0689 -12.9175 10.8077 6.2802

JOB |

Energies

Energy Value Units
SCF Done: -726.539889126 Eh
Zero-point correction 0.220825 Eh
Thermal correction to Energy 0.236552 Eh
Thermal correction to Enthalpy 0.237497 Eh
Thermal correction to Gibbs Free Energy 0.176449 Eh
Sum of electronic and zero-point Energies -726.319064 Eh
Sum of electronic and thermal Energies -726.303337 Eh
Sum of electronic and thermal Enthalpies -726.302393 Eh
Sum of electronic and thermal Free Energies -726.363440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0186 -2.1637 0.4996 3.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2127 -82.4097 -83.8280 13.6746 -10.1241 4.6016

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