GENERAL INFO

Title: 000081948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52616
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: -651.446806396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2848 -0.9269 2.2895 3.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9440 -84.9032 -80.9943 2.5829 -9.6058 2.0630

JOB |

Energies

Energy Value Units
SCF Done: -651.446766315 Eh
Zero-point correction 0.220400 Eh
Thermal correction to Energy 0.233656 Eh
Thermal correction to Enthalpy 0.234600 Eh
Thermal correction to Gibbs Free Energy 0.181406 Eh
Sum of electronic and zero-point Energies -651.226366 Eh
Sum of electronic and thermal Energies -651.213111 Eh
Sum of electronic and thermal Enthalpies -651.212166 Eh
Sum of electronic and thermal Free Energies -651.265360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2932 -0.8051 2.3260 3.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4552 -84.0096 -81.7669 5.3876 -9.0933 0.7357

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