GENERAL INFO

Title: 000069354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42330
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: -459.742369209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8036 -1.4726 -0.1111 1.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0791 -62.4625 -51.3145 11.0506 0.1580 0.1183

JOB |

Energies

Energy Value Units
SCF Done: -459.742371324 Eh
Zero-point correction 0.151170 Eh
Thermal correction to Energy 0.160742 Eh
Thermal correction to Enthalpy 0.161686 Eh
Thermal correction to Gibbs Free Energy 0.115131 Eh
Sum of electronic and zero-point Energies -459.591202 Eh
Sum of electronic and thermal Energies -459.581630 Eh
Sum of electronic and thermal Enthalpies -459.580686 Eh
Sum of electronic and thermal Free Energies -459.627240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7714 1.4892 0.1177 1.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6618 -62.9636 -51.3159 -10.7017 -0.1865 0.0448

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