GENERAL INFO

Title: 000007836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5798
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: -458.468219075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2149 0.0361 1.8953 1.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2859 -55.8638 -53.9643 -10.8394 6.6578 2.2778

JOB |

Energies

Energy Value Units
SCF Done: -458.468227754 Eh
Zero-point correction 0.129703 Eh
Thermal correction to Energy 0.139220 Eh
Thermal correction to Enthalpy 0.140164 Eh
Thermal correction to Gibbs Free Energy 0.093557 Eh
Sum of electronic and zero-point Energies -458.338525 Eh
Sum of electronic and thermal Energies -458.329008 Eh
Sum of electronic and thermal Enthalpies -458.328064 Eh
Sum of electronic and thermal Free Energies -458.374670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2409 0.2661 1.8738 1.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2793 -56.4058 -53.6335 -11.7998 -4.6130 -2.0055

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