GENERAL INFO

Title: 000274443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O3
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: -538.218214158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3672 -2.3620 -0.4996 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6879 -57.7967 -65.3861 2.4703 3.4227 -2.7343

JOB |

Energies

Energy Value Units
SCF Done: -538.218218238 Eh
Zero-point correction 0.208267 Eh
Thermal correction to Energy 0.220242 Eh
Thermal correction to Enthalpy 0.221186 Eh
Thermal correction to Gibbs Free Energy 0.170437 Eh
Sum of electronic and zero-point Energies -538.009951 Eh
Sum of electronic and thermal Energies -537.997976 Eh
Sum of electronic and thermal Enthalpies -537.997032 Eh
Sum of electronic and thermal Free Energies -538.047781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2094 2.3693 0.5549 2.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9320 -58.2489 -65.9702 -3.1829 -3.9356 -3.0806

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