GENERAL INFO

Title: 000081084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50230
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: -501.331317703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2104 -1.6324 0.0404 1.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9205 -59.9179 -63.0482 -2.8422 3.7486 -2.1281

JOB |

Energies

Energy Value Units
SCF Done: -501.331300197 Eh
Zero-point correction 0.224304 Eh
Thermal correction to Energy 0.237714 Eh
Thermal correction to Enthalpy 0.238658 Eh
Thermal correction to Gibbs Free Energy 0.184818 Eh
Sum of electronic and zero-point Energies -501.106996 Eh
Sum of electronic and thermal Energies -501.093586 Eh
Sum of electronic and thermal Enthalpies -501.092642 Eh
Sum of electronic and thermal Free Energies -501.146482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2096 -1.6303 -0.0939 1.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9375 -59.6833 -63.3544 -3.1292 3.5226 -1.8719

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