GENERAL INFO

Title: 000137984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -459.735015944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0214 0.0015 1.1036 7.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1904 -54.6654 -51.1396 0.0006 -0.8094 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -459.735015760 Eh
Zero-point correction 0.154167 Eh
Thermal correction to Energy 0.163433 Eh
Thermal correction to Enthalpy 0.164377 Eh
Thermal correction to Gibbs Free Energy 0.120309 Eh
Sum of electronic and zero-point Energies -459.580849 Eh
Sum of electronic and thermal Energies -459.571583 Eh
Sum of electronic and thermal Enthalpies -459.570639 Eh
Sum of electronic and thermal Free Energies -459.614707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0257 0.0012 -1.0756 7.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4346 -54.6653 -51.1115 -0.0005 -0.7766 0.0019

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