GENERAL INFO

Title: 000095543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 3
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: -576.306726818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1573 2.8215 1.7619 3.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8153 -74.5675 -76.4107 -2.2217 1.4993 0.5692

JOB |

Energies

Energy Value Units
SCF Done: -576.306742523 Eh
Zero-point correction 0.216627 Eh
Thermal correction to Energy 0.229294 Eh
Thermal correction to Enthalpy 0.230238 Eh
Thermal correction to Gibbs Free Energy 0.176280 Eh
Sum of electronic and zero-point Energies -576.090115 Eh
Sum of electronic and thermal Energies -576.077448 Eh
Sum of electronic and thermal Enthalpies -576.076504 Eh
Sum of electronic and thermal Free Energies -576.130463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3413 -0.6382 -3.1937 3.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1774 -76.6206 -75.8320 0.6382 0.0403 0.1137

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