GENERAL INFO

Title: 000078860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -500.148831735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0397 -0.8299 0.2035 1.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9012 -60.8874 -59.1059 -1.0491 3.7827 -6.0171

JOB |

Energies

Energy Value Units
SCF Done: -500.148809978 Eh
Zero-point correction 0.206069 Eh
Thermal correction to Energy 0.216953 Eh
Thermal correction to Enthalpy 0.217897 Eh
Thermal correction to Gibbs Free Energy 0.170094 Eh
Sum of electronic and zero-point Energies -499.942741 Eh
Sum of electronic and thermal Energies -499.931857 Eh
Sum of electronic and thermal Enthalpies -499.930913 Eh
Sum of electronic and thermal Free Energies -499.978716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0527 -0.8277 0.1326 1.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9529 -59.6193 -60.4188 -1.4713 3.5815 -6.1353

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