GENERAL INFO

Title: 000069153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -460.682765834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9366 -0.3411 1.3386 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0268 -53.2520 -61.2780 5.1506 0.3002 4.8206

JOB |

Energies

Energy Value Units
SCF Done: -460.682746435 Eh
Zero-point correction 0.162063 Eh
Thermal correction to Energy 0.171851 Eh
Thermal correction to Enthalpy 0.172795 Eh
Thermal correction to Gibbs Free Energy 0.126885 Eh
Sum of electronic and zero-point Energies -460.520683 Eh
Sum of electronic and thermal Energies -460.510896 Eh
Sum of electronic and thermal Enthalpies -460.509952 Eh
Sum of electronic and thermal Free Energies -460.555862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9347 0.2009 1.3684 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6336 -52.5427 -62.1124 5.2402 0.3567 -3.9451

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