GENERAL INFO

Title: 000292101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2
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: -498.736977625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5389 0.7608 0.0130 3.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9349 -61.1466 -66.4947 -5.8813 0.6932 -1.1571

JOB |

Energies

Energy Value Units
SCF Done: -498.736971577 Eh
Zero-point correction 0.166544 Eh
Thermal correction to Energy 0.176805 Eh
Thermal correction to Enthalpy 0.177749 Eh
Thermal correction to Gibbs Free Energy 0.130944 Eh
Sum of electronic and zero-point Energies -498.570427 Eh
Sum of electronic and thermal Energies -498.560167 Eh
Sum of electronic and thermal Enthalpies -498.559223 Eh
Sum of electronic and thermal Free Energies -498.606027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4221 1.1529 0.2533 3.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0144 -62.1983 -66.7626 -5.9004 -0.3239 -0.3667

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