GENERAL INFO

Title: 000069732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -611.958081509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2830 -1.4365 -0.1456 1.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8062 -86.9020 -68.5477 4.9767 0.3548 -1.6038

JOB |

Energies

Energy Value Units
SCF Done: -611.958078833 Eh
Zero-point correction 0.176246 Eh
Thermal correction to Energy 0.188606 Eh
Thermal correction to Enthalpy 0.189550 Eh
Thermal correction to Gibbs Free Energy 0.132620 Eh
Sum of electronic and zero-point Energies -611.781833 Eh
Sum of electronic and thermal Energies -611.769473 Eh
Sum of electronic and thermal Enthalpies -611.768529 Eh
Sum of electronic and thermal Free Energies -611.825459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2860 1.4376 0.1277 1.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7554 -86.9244 -68.5104 -4.8469 -0.2815 -1.3730

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