GENERAL INFO

Title: 000068475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43477
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: -534.678210700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8978 2.2340 -0.1479 2.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9448 -57.5178 -66.4009 1.9801 -0.1639 -0.3540

JOB |

Energies

Energy Value Units
SCF Done: -534.678206762 Eh
Zero-point correction 0.143281 Eh
Thermal correction to Energy 0.153351 Eh
Thermal correction to Enthalpy 0.154296 Eh
Thermal correction to Gibbs Free Energy 0.107800 Eh
Sum of electronic and zero-point Energies -534.534926 Eh
Sum of electronic and thermal Energies -534.524855 Eh
Sum of electronic and thermal Enthalpies -534.523911 Eh
Sum of electronic and thermal Free Energies -534.570407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8766 -2.2567 0.0038 2.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8244 -57.4490 -66.4139 -2.0722 -0.0216 0.0177

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