GENERAL INFO

Title: 000019188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13030
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: -534.646494327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0317 2.7041 -0.1504 2.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4322 -63.6621 -66.5375 6.9026 -0.4277 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -534.646492646 Eh
Zero-point correction 0.143436 Eh
Thermal correction to Energy 0.153367 Eh
Thermal correction to Enthalpy 0.154311 Eh
Thermal correction to Gibbs Free Energy 0.106372 Eh
Sum of electronic and zero-point Energies -534.503057 Eh
Sum of electronic and thermal Energies -534.493126 Eh
Sum of electronic and thermal Enthalpies -534.492181 Eh
Sum of electronic and thermal Free Energies -534.540121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0614 -2.7078 0.0093 2.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3004 -63.9015 -66.5287 -6.3772 0.0063 0.0245

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