GENERAL INFO

Title: 000012053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6698
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: -424.804574798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3478 -0.4782 -1.2050 1.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1180 -52.8333 -65.7940 0.1597 -4.2823 -1.6171

JOB |

Energies

Energy Value Units
SCF Done: -424.804577493 Eh
Zero-point correction 0.184597 Eh
Thermal correction to Energy 0.194671 Eh
Thermal correction to Enthalpy 0.195616 Eh
Thermal correction to Gibbs Free Energy 0.149621 Eh
Sum of electronic and zero-point Energies -424.619981 Eh
Sum of electronic and thermal Energies -424.609906 Eh
Sum of electronic and thermal Enthalpies -424.608962 Eh
Sum of electronic and thermal Free Energies -424.654956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3250 -0.4747 1.2314 1.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5603 -52.8369 -65.9925 -0.2659 -4.0046 1.6054

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