GENERAL INFO

Title: 000080267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50744
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: -424.813329692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0888 1.3754 -0.2874 1.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1760 -59.4254 -63.8947 4.4356 -2.6486 -1.0663

JOB |

Energies

Energy Value Units
SCF Done: -424.813328381 Eh
Zero-point correction 0.184865 Eh
Thermal correction to Energy 0.195120 Eh
Thermal correction to Enthalpy 0.196064 Eh
Thermal correction to Gibbs Free Energy 0.149670 Eh
Sum of electronic and zero-point Energies -424.628463 Eh
Sum of electronic and thermal Energies -424.618208 Eh
Sum of electronic and thermal Enthalpies -424.617264 Eh
Sum of electronic and thermal Free Energies -424.663659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1044 1.3736 0.2909 1.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2960 -59.2662 -63.8929 -4.6298 -2.6833 1.0983

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