GENERAL INFO

Title: 000247453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149979
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: -500.177867944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9882 0.0963 1.8918 2.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2350 -59.2782 -63.0904 -1.4931 2.7107 -2.8924

JOB |

Energies

Energy Value Units
SCF Done: -500.177858869 Eh
Zero-point correction 0.202642 Eh
Thermal correction to Energy 0.215373 Eh
Thermal correction to Enthalpy 0.216318 Eh
Thermal correction to Gibbs Free Energy 0.162528 Eh
Sum of electronic and zero-point Energies -499.975217 Eh
Sum of electronic and thermal Energies -499.962485 Eh
Sum of electronic and thermal Enthalpies -499.961541 Eh
Sum of electronic and thermal Free Energies -500.015331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9067 -0.2234 -1.9638 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0664 -59.0005 -63.9301 1.5265 2.5653 2.2082

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