GENERAL INFO

Title: 000081928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52619
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: -501.350943350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3994 -3.0896 0.1552 3.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8479 -68.5991 -57.6006 3.5656 5.2626 -4.0761

JOB |

Energies

Energy Value Units
SCF Done: -501.350964535 Eh
Zero-point correction 0.226680 Eh
Thermal correction to Energy 0.239379 Eh
Thermal correction to Enthalpy 0.240323 Eh
Thermal correction to Gibbs Free Energy 0.188610 Eh
Sum of electronic and zero-point Energies -501.124285 Eh
Sum of electronic and thermal Energies -501.111586 Eh
Sum of electronic and thermal Enthalpies -501.110641 Eh
Sum of electronic and thermal Free Energies -501.162354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7634 3.3065 -0.1102 3.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4140 -66.0176 -58.4841 4.8965 -6.4086 3.8719

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