GENERAL INFO

Title: 000127540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -458.467055822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3045 -0.1335 3.0961 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9948 -55.1988 -53.5831 -1.7677 1.8956 6.0806

JOB |

Energies

Energy Value Units
SCF Done: -458.467061725 Eh
Zero-point correction 0.132555 Eh
Thermal correction to Energy 0.140469 Eh
Thermal correction to Enthalpy 0.141413 Eh
Thermal correction to Gibbs Free Energy 0.100631 Eh
Sum of electronic and zero-point Energies -458.334506 Eh
Sum of electronic and thermal Energies -458.326593 Eh
Sum of electronic and thermal Enthalpies -458.325649 Eh
Sum of electronic and thermal Free Energies -458.366431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9580 -1.4054 3.0173 3.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9715 -57.3942 -50.2377 -3.0975 2.0921 4.2344

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