GENERAL INFO

Title: 000245457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.130562028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1647 0.7379 0.4206 1.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5138 -88.8070 -97.3493 -6.2711 5.9932 0.5974

JOB |

Energies

Energy Value Units
SCF Done: -731.130501696 Eh
Zero-point correction 0.298993 Eh
Thermal correction to Energy 0.315124 Eh
Thermal correction to Enthalpy 0.316068 Eh
Thermal correction to Gibbs Free Energy 0.253508 Eh
Sum of electronic and zero-point Energies -730.831508 Eh
Sum of electronic and thermal Energies -730.815377 Eh
Sum of electronic and thermal Enthalpies -730.814433 Eh
Sum of electronic and thermal Free Energies -730.876994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1050 0.6855 0.6215 1.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1760 -95.9556 -91.4189 -3.6887 7.7567 2.8114

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