GENERAL INFO

Title: 000135243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69062
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: -538.885061566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2941 -8.1336 -0.5559 8.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4544 -90.7371 -78.0029 1.0408 5.7728 -3.8236

JOB |

Energies

Energy Value Units
SCF Done: -538.885054918 Eh
Zero-point correction 0.217805 Eh
Thermal correction to Energy 0.231552 Eh
Thermal correction to Enthalpy 0.232496 Eh
Thermal correction to Gibbs Free Energy 0.175674 Eh
Sum of electronic and zero-point Energies -538.667250 Eh
Sum of electronic and thermal Energies -538.653503 Eh
Sum of electronic and thermal Enthalpies -538.652559 Eh
Sum of electronic and thermal Free Energies -538.709381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4662 -8.4856 0.8061 8.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4786 -92.7696 -77.4059 2.3008 5.5006 -1.4727

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