GENERAL INFO

Title: 000031214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20348
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: -501.351563279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0837 -1.5930 -0.0435 1.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3120 -60.0227 -62.3652 -0.7378 -1.5649 4.4680

JOB |

Energies

Energy Value Units
SCF Done: -501.351563425 Eh
Zero-point correction 0.224674 Eh
Thermal correction to Energy 0.238173 Eh
Thermal correction to Enthalpy 0.239117 Eh
Thermal correction to Gibbs Free Energy 0.182879 Eh
Sum of electronic and zero-point Energies -501.126889 Eh
Sum of electronic and thermal Energies -501.113390 Eh
Sum of electronic and thermal Enthalpies -501.112446 Eh
Sum of electronic and thermal Free Energies -501.168684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 1.5958 -0.0117 1.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3081 -59.7688 -62.6248 0.6455 1.7674 4.3659

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