GENERAL INFO

Title: 000174718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107278
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: -576.265549252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5156 -1.7542 -2.1696 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5138 -72.6297 -76.0958 -1.8674 -5.6531 1.3195

JOB |

Energies

Energy Value Units
SCF Done: -576.265551122 Eh
Zero-point correction 0.211998 Eh
Thermal correction to Energy 0.226524 Eh
Thermal correction to Enthalpy 0.227468 Eh
Thermal correction to Gibbs Free Energy 0.169106 Eh
Sum of electronic and zero-point Energies -576.053554 Eh
Sum of electronic and thermal Energies -576.039027 Eh
Sum of electronic and thermal Enthalpies -576.038083 Eh
Sum of electronic and thermal Free Energies -576.096445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5409 -1.8474 -2.0844 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4967 -72.6760 -75.9190 -1.9331 -5.6586 1.1746

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