GENERAL INFO

Title: 000194457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.643133972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1128 -4.1768 -0.6800 4.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7865 -80.9701 -81.1766 -3.0546 11.7701 -2.8827

JOB |

Energies

Energy Value Units
SCF Done: -652.643119739 Eh
Zero-point correction 0.239635 Eh
Thermal correction to Energy 0.255591 Eh
Thermal correction to Enthalpy 0.256535 Eh
Thermal correction to Gibbs Free Energy 0.192424 Eh
Sum of electronic and zero-point Energies -652.403485 Eh
Sum of electronic and thermal Energies -652.387529 Eh
Sum of electronic and thermal Enthalpies -652.386585 Eh
Sum of electronic and thermal Free Energies -652.450696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1037 -3.4805 -2.4075 4.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0568 -79.0281 -83.3473 -8.0645 9.2220 -2.1041

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