GENERAL INFO

Title: 000257452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161843
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: -460.697146495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6153 2.4899 -1.2538 3.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8656 -53.4768 -60.2241 5.4182 -1.8272 2.9383

JOB |

Energies

Energy Value Units
SCF Done: -460.697156437 Eh
Zero-point correction 0.160804 Eh
Thermal correction to Energy 0.171035 Eh
Thermal correction to Enthalpy 0.171979 Eh
Thermal correction to Gibbs Free Energy 0.124877 Eh
Sum of electronic and zero-point Energies -460.536352 Eh
Sum of electronic and thermal Energies -460.526121 Eh
Sum of electronic and thermal Enthalpies -460.525177 Eh
Sum of electronic and thermal Free Energies -460.572279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7287 2.4291 -1.2217 3.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0040 -52.7829 -59.9001 5.1949 -1.8413 1.8666

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