GENERAL INFO

Title: 000152407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -651.324314996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7465 -0.0008 -0.0001 3.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5171 -68.0229 -77.6148 -0.0047 -0.0007 1.4936

JOB |

Energies

Energy Value Units
SCF Done: -651.324324511 Eh
Zero-point correction 0.217857 Eh
Thermal correction to Energy 0.231504 Eh
Thermal correction to Enthalpy 0.232448 Eh
Thermal correction to Gibbs Free Energy 0.177176 Eh
Sum of electronic and zero-point Energies -651.106467 Eh
Sum of electronic and thermal Energies -651.092821 Eh
Sum of electronic and thermal Enthalpies -651.091876 Eh
Sum of electronic and thermal Free Energies -651.147148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.7464 0.0001 3.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9570 -87.5380 -77.6804 0.0007 1.2638 -0.0003

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