GENERAL INFO

Title: 000181581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 4
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: -647.854090207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8661 0.6059 0.0352 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1425 -62.5720 -78.8849 15.4327 0.1610 -0.0760

JOB |

Energies

Energy Value Units
SCF Done: -647.854089850 Eh
Zero-point correction 0.152007 Eh
Thermal correction to Energy 0.164158 Eh
Thermal correction to Enthalpy 0.165102 Eh
Thermal correction to Gibbs Free Energy 0.113044 Eh
Sum of electronic and zero-point Energies -647.702083 Eh
Sum of electronic and thermal Energies -647.689932 Eh
Sum of electronic and thermal Enthalpies -647.688988 Eh
Sum of electronic and thermal Free Energies -647.741046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8723 -0.5766 0.0067 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1193 -62.2751 -78.8813 15.3102 0.0114 0.0498

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