GENERAL INFO

Title: 000219787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O5
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: -650.449057884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -1.9630 -0.9660 2.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2662 -80.5837 -71.0051 -2.0610 -6.2097 -4.1050

JOB |

Energies

Energy Value Units
SCF Done: -650.449045607 Eh
Zero-point correction 0.212237 Eh
Thermal correction to Energy 0.226386 Eh
Thermal correction to Enthalpy 0.227331 Eh
Thermal correction to Gibbs Free Energy 0.170145 Eh
Sum of electronic and zero-point Energies -650.236809 Eh
Sum of electronic and thermal Energies -650.222659 Eh
Sum of electronic and thermal Enthalpies -650.221715 Eh
Sum of electronic and thermal Free Energies -650.278901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6909 -2.0736 0.1043 2.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7436 -77.5109 -70.9622 6.5946 -5.1004 -1.6694

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