GENERAL INFO

Title: 000297184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189159
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: -499.886603758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3450 0.7672 0.0678 1.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2460 -63.2004 -67.0437 -3.7356 0.7586 3.0197

JOB |

Energies

Energy Value Units
SCF Done: -499.886643045 Eh
Zero-point correction 0.190839 Eh
Thermal correction to Energy 0.200196 Eh
Thermal correction to Enthalpy 0.201140 Eh
Thermal correction to Gibbs Free Energy 0.155445 Eh
Sum of electronic and zero-point Energies -499.695805 Eh
Sum of electronic and thermal Energies -499.686447 Eh
Sum of electronic and thermal Enthalpies -499.685503 Eh
Sum of electronic and thermal Free Energies -499.731198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3605 0.7425 0.0014 1.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2732 -62.7898 -67.6160 -3.4573 0.9928 2.6317

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