GENERAL INFO

Title: 000170218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.640905675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4815 -1.8449 -1.7903 2.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2582 -71.9425 -82.7357 9.0639 -0.9827 -5.2609

JOB |

Energies

Energy Value Units
SCF Done: -652.640909626 Eh
Zero-point correction 0.239665 Eh
Thermal correction to Energy 0.255998 Eh
Thermal correction to Enthalpy 0.256942 Eh
Thermal correction to Gibbs Free Energy 0.193826 Eh
Sum of electronic and zero-point Energies -652.401244 Eh
Sum of electronic and thermal Energies -652.384912 Eh
Sum of electronic and thermal Enthalpies -652.383968 Eh
Sum of electronic and thermal Free Energies -652.447084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3184 -1.9085 -1.7595 2.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6710 -73.8923 -82.5891 8.9745 -1.5484 -5.3880

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