GENERAL INFO

Title: 000113743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87447
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: -501.333861527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9321 -0.0415 -1.5432 1.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6951 -60.3082 -64.2904 3.1078 1.7123 -1.5047

JOB |

Energies

Energy Value Units
SCF Done: -501.333882000 Eh
Zero-point correction 0.224492 Eh
Thermal correction to Energy 0.238110 Eh
Thermal correction to Enthalpy 0.239054 Eh
Thermal correction to Gibbs Free Energy 0.182663 Eh
Sum of electronic and zero-point Energies -501.109390 Eh
Sum of electronic and thermal Energies -501.095772 Eh
Sum of electronic and thermal Enthalpies -501.094828 Eh
Sum of electronic and thermal Free Energies -501.151219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9115 -0.3068 1.5255 1.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7341 -60.9725 -63.5163 -3.3330 1.3758 2.0609

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