GENERAL INFO

Title: 000070278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47231
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: -460.705515946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3858 0.3613 -0.5903 3.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2628 -52.7761 -62.9923 -4.0232 1.0519 -1.0439

JOB |

Energies

Energy Value Units
SCF Done: -460.705509914 Eh
Zero-point correction 0.161218 Eh
Thermal correction to Energy 0.171143 Eh
Thermal correction to Enthalpy 0.172087 Eh
Thermal correction to Gibbs Free Energy 0.126376 Eh
Sum of electronic and zero-point Energies -460.544292 Eh
Sum of electronic and thermal Energies -460.534367 Eh
Sum of electronic and thermal Enthalpies -460.533423 Eh
Sum of electronic and thermal Free Energies -460.579134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3939 -0.2488 -0.6015 3.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7021 -53.1677 -62.7629 -3.8160 -1.4212 1.6708

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