GENERAL INFO

Title: 000231324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O2
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: -460.680616507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3924 2.4801 -0.0528 3.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9890 -62.0202 -60.6775 -3.3087 0.6537 -0.4557

JOB |

Energies

Energy Value Units
SCF Done: -460.680615390 Eh
Zero-point correction 0.160404 Eh
Thermal correction to Energy 0.170559 Eh
Thermal correction to Enthalpy 0.171503 Eh
Thermal correction to Gibbs Free Energy 0.124120 Eh
Sum of electronic and zero-point Energies -460.520212 Eh
Sum of electronic and thermal Energies -460.510057 Eh
Sum of electronic and thermal Enthalpies -460.509113 Eh
Sum of electronic and thermal Free Energies -460.556495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4229 -2.4341 -0.2849 3.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4039 -62.1264 -60.6778 -3.2137 -0.5146 0.2276

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