GENERAL INFO

Title: 000039420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1
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: -424.698848403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1889 -1.4614 0.6334 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5348 -62.9793 -60.5067 8.9139 -1.0511 4.1630

JOB |

Energies

Energy Value Units
SCF Done: -424.698842655 Eh
Zero-point correction 0.180539 Eh
Thermal correction to Energy 0.193003 Eh
Thermal correction to Enthalpy 0.193947 Eh
Thermal correction to Gibbs Free Energy 0.139757 Eh
Sum of electronic and zero-point Energies -424.518304 Eh
Sum of electronic and thermal Energies -424.505839 Eh
Sum of electronic and thermal Enthalpies -424.504895 Eh
Sum of electronic and thermal Free Energies -424.559086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2148 -1.4289 0.6961 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2631 -62.6958 -60.8881 8.2498 -1.2968 4.2394

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