GENERAL INFO

Title: 000169563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 2
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: -459.481001720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7298 -1.3487 0.2308 1.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9529 -63.3433 -56.0968 -9.8749 3.2524 3.0148

JOB |

Energies

Energy Value Units
SCF Done: -459.480988869 Eh
Zero-point correction 0.138595 Eh
Thermal correction to Energy 0.147779 Eh
Thermal correction to Enthalpy 0.148723 Eh
Thermal correction to Gibbs Free Energy 0.103297 Eh
Sum of electronic and zero-point Energies -459.342394 Eh
Sum of electronic and thermal Energies -459.333210 Eh
Sum of electronic and thermal Enthalpies -459.332266 Eh
Sum of electronic and thermal Free Energies -459.377692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8016 1.1876 -0.5927 1.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4600 -59.7937 -58.8759 8.9912 -5.2815 4.7184

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