GENERAL INFO

Title: 000297221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189117
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: -460.705322893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6822 -0.5261 0.1508 5.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6859 -57.9718 -55.7105 1.2943 -0.0290 0.3155

JOB |

Energies

Energy Value Units
SCF Done: -460.705288441 Eh
Zero-point correction 0.166276 Eh
Thermal correction to Energy 0.173423 Eh
Thermal correction to Enthalpy 0.174368 Eh
Thermal correction to Gibbs Free Energy 0.134760 Eh
Sum of electronic and zero-point Energies -460.539013 Eh
Sum of electronic and thermal Energies -460.531865 Eh
Sum of electronic and thermal Enthalpies -460.530921 Eh
Sum of electronic and thermal Free Energies -460.570528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6821 0.5256 -0.1571 5.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1576 -57.9401 -55.7429 -1.3313 0.0081 0.4136

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