GENERAL INFO

Title: 000008991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -534.639787004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9123 4.0848 0.0010 5.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2321 -65.2472 -66.3590 -4.9379 -0.0067 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -534.639776429 Eh
Zero-point correction 0.143080 Eh
Thermal correction to Energy 0.152770 Eh
Thermal correction to Enthalpy 0.153714 Eh
Thermal correction to Gibbs Free Energy 0.108268 Eh
Sum of electronic and zero-point Energies -534.496696 Eh
Sum of electronic and thermal Energies -534.487007 Eh
Sum of electronic and thermal Enthalpies -534.486062 Eh
Sum of electronic and thermal Free Energies -534.531508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8207 4.1485 -0.0026 5.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4306 -65.1329 -66.3590 4.8578 -0.0064 0.0052

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