GENERAL INFO

Title: 000142847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 3
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: -501.287708446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6547 0.9044 1.8336 2.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9314 -60.6330 -64.7598 0.2788 -9.2834 1.5680

JOB |

Energies

Energy Value Units
SCF Done: -501.287685183 Eh
Zero-point correction 0.222886 Eh
Thermal correction to Energy 0.236610 Eh
Thermal correction to Enthalpy 0.237554 Eh
Thermal correction to Gibbs Free Energy 0.181154 Eh
Sum of electronic and zero-point Energies -501.064799 Eh
Sum of electronic and thermal Energies -501.051076 Eh
Sum of electronic and thermal Enthalpies -501.050131 Eh
Sum of electronic and thermal Free Energies -501.106531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6214 1.1248 -1.7194 2.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8687 -60.2787 -65.0068 0.6819 -9.2490 -0.8782

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