GENERAL INFO

Title: 000176921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105297
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: -458.515834616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2729 1.4780 0.4634 1.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1661 -62.2307 -51.6933 0.7968 -0.0939 -1.4086

JOB |

Energies

Energy Value Units
SCF Done: -458.515852494 Eh
Zero-point correction 0.128210 Eh
Thermal correction to Energy 0.138515 Eh
Thermal correction to Enthalpy 0.139459 Eh
Thermal correction to Gibbs Free Energy 0.090601 Eh
Sum of electronic and zero-point Energies -458.387643 Eh
Sum of electronic and thermal Energies -458.377338 Eh
Sum of electronic and thermal Enthalpies -458.376394 Eh
Sum of electronic and thermal Free Energies -458.425252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2846 -1.5464 -0.0356 1.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1610 -62.0990 -51.7439 -0.5828 0.3708 1.6308

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