GENERAL INFO

Title: 000083083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52042
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: -652.646693235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4463 -1.3560 0.5316 1.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2587 -71.5674 -85.1953 -3.9393 -9.8162 -4.7023

JOB |

Energies

Energy Value Units
SCF Done: -652.646687229 Eh
Zero-point correction 0.239345 Eh
Thermal correction to Energy 0.255722 Eh
Thermal correction to Enthalpy 0.256666 Eh
Thermal correction to Gibbs Free Energy 0.193038 Eh
Sum of electronic and zero-point Energies -652.407343 Eh
Sum of electronic and thermal Energies -652.390965 Eh
Sum of electronic and thermal Enthalpies -652.390021 Eh
Sum of electronic and thermal Free Energies -652.453649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4628 1.3278 -0.5861 1.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0949 -72.0489 -84.8494 4.3028 9.5460 -5.3862

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