GENERAL INFO

Title: 000110907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88772
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: -500.154057581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7139 -1.2937 -0.5265 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0200 -54.3409 -61.8100 4.1510 4.0924 0.2008

JOB |

Energies

Energy Value Units
SCF Done: -500.154045257 Eh
Zero-point correction 0.205667 Eh
Thermal correction to Energy 0.216723 Eh
Thermal correction to Enthalpy 0.217667 Eh
Thermal correction to Gibbs Free Energy 0.169104 Eh
Sum of electronic and zero-point Energies -499.948378 Eh
Sum of electronic and thermal Energies -499.937322 Eh
Sum of electronic and thermal Enthalpies -499.936378 Eh
Sum of electronic and thermal Free Energies -499.984941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7862 1.2544 -0.5186 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4543 -54.0214 -61.7777 3.7247 -4.0498 -0.3889

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