GENERAL INFO

Title: 000084777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54666
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: -500.106838572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8977 -0.8993 -0.8077 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1456 -61.3083 -60.1398 12.3831 1.1319 -1.1967

JOB |

Energies

Energy Value Units
SCF Done: -500.106822812 Eh
Zero-point correction 0.202405 Eh
Thermal correction to Energy 0.215171 Eh
Thermal correction to Enthalpy 0.216115 Eh
Thermal correction to Gibbs Free Energy 0.160930 Eh
Sum of electronic and zero-point Energies -499.904418 Eh
Sum of electronic and thermal Energies -499.891652 Eh
Sum of electronic and thermal Enthalpies -499.890708 Eh
Sum of electronic and thermal Free Energies -499.945893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9018 -0.8367 0.8632 2.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7646 -61.1478 -60.3335 -12.1867 1.9846 1.2044

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