GENERAL INFO

Title: 000109984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89172
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: -500.172603248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9499 2.7221 0.2549 2.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3484 -67.0055 -61.1115 -5.7427 -0.5657 -0.5789

JOB |

Energies

Energy Value Units
SCF Done: -500.172581187 Eh
Zero-point correction 0.202592 Eh
Thermal correction to Energy 0.215127 Eh
Thermal correction to Enthalpy 0.216071 Eh
Thermal correction to Gibbs Free Energy 0.161580 Eh
Sum of electronic and zero-point Energies -499.969989 Eh
Sum of electronic and thermal Energies -499.957454 Eh
Sum of electronic and thermal Enthalpies -499.956510 Eh
Sum of electronic and thermal Free Energies -500.011002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9708 -2.7223 0.1546 2.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5519 -67.1392 -61.0780 -6.0665 0.3411 0.3732

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