GENERAL INFO

Title: 000251182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O3
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: -500.159204886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9410 2.0926 1.1984 2.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1836 -58.4419 -61.0093 -10.0025 3.6620 -0.2246

JOB |

Energies

Energy Value Units
SCF Done: -500.159189341 Eh
Zero-point correction 0.206094 Eh
Thermal correction to Energy 0.216922 Eh
Thermal correction to Enthalpy 0.217866 Eh
Thermal correction to Gibbs Free Energy 0.169869 Eh
Sum of electronic and zero-point Energies -499.953096 Eh
Sum of electronic and thermal Energies -499.942267 Eh
Sum of electronic and thermal Enthalpies -499.941323 Eh
Sum of electronic and thermal Free Energies -499.989320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7447 2.1902 1.1615 2.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3580 -60.5911 -61.3054 -10.6094 3.9783 0.7275

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