GENERAL INFO

Title: 000134466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.916765647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9253 6.5700 1.8354 7.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5063 -90.2774 -76.7924 -1.4147 9.4625 -0.5520

JOB |

Energies

Energy Value Units
SCF Done: -538.916744074 Eh
Zero-point correction 0.218536 Eh
Thermal correction to Energy 0.231263 Eh
Thermal correction to Enthalpy 0.232207 Eh
Thermal correction to Gibbs Free Energy 0.179314 Eh
Sum of electronic and zero-point Energies -538.698208 Eh
Sum of electronic and thermal Energies -538.685481 Eh
Sum of electronic and thermal Enthalpies -538.684537 Eh
Sum of electronic and thermal Free Energies -538.737430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9933 -6.7306 0.2386 7.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1051 -90.0295 -77.2529 -0.0395 -9.3936 -3.0879

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