GENERAL INFO

Title: 000077828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53564
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: -458.557704696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -5.8796 -2.4977 6.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7896 -57.2718 -49.5435 -0.0041 0.0035 -2.1143

JOB |

Energies

Energy Value Units
SCF Done: -458.557702983 Eh
Zero-point correction 0.132002 Eh
Thermal correction to Energy 0.140603 Eh
Thermal correction to Enthalpy 0.141547 Eh
Thermal correction to Gibbs Free Energy 0.098087 Eh
Sum of electronic and zero-point Energies -458.425701 Eh
Sum of electronic and thermal Energies -458.417100 Eh
Sum of electronic and thermal Enthalpies -458.416156 Eh
Sum of electronic and thermal Free Energies -458.459616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 5.8658 -2.5299 6.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7897 -58.0293 -49.4708 -0.0003 0.0005 2.2136

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