GENERAL INFO

Title: 000239431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.913884989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8781 -2.2039 -0.2372 2.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3578 -69.5542 -62.5641 0.5792 2.6637 -1.8352

JOB |

Energies

Energy Value Units
SCF Done: -499.913836406 Eh
Zero-point correction 0.191606 Eh
Thermal correction to Energy 0.201158 Eh
Thermal correction to Enthalpy 0.202102 Eh
Thermal correction to Gibbs Free Energy 0.156007 Eh
Sum of electronic and zero-point Energies -499.722230 Eh
Sum of electronic and thermal Energies -499.712679 Eh
Sum of electronic and thermal Enthalpies -499.711734 Eh
Sum of electronic and thermal Free Energies -499.757830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1170 -2.0912 0.2531 2.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1613 -69.2620 -62.9446 -1.1681 3.0004 1.4366

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