GENERAL INFO

Title: 000069344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42340
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: -500.191341232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.3189 -0.0005 0.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7439 -68.1748 -59.5751 0.0002 0.0076 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -500.191341232 Eh
Zero-point correction 0.203542 Eh
Thermal correction to Energy 0.216326 Eh
Thermal correction to Enthalpy 0.217270 Eh
Thermal correction to Gibbs Free Energy 0.162152 Eh
Sum of electronic and zero-point Energies -499.987800 Eh
Sum of electronic and thermal Energies -499.975016 Eh
Sum of electronic and thermal Enthalpies -499.974071 Eh
Sum of electronic and thermal Free Energies -500.029189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.3189 0.0006 0.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7439 -68.1774 -59.5751 -0.0001 0.0012 -0.0023

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