GENERAL INFO

Title: 000073955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42872
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: -424.803787254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4206 -1.3708 0.0416 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4601 -56.2184 -63.8347 -4.1210 0.4718 -0.4108

JOB |

Energies

Energy Value Units
SCF Done: -424.803787603 Eh
Zero-point correction 0.185014 Eh
Thermal correction to Energy 0.195353 Eh
Thermal correction to Enthalpy 0.196297 Eh
Thermal correction to Gibbs Free Energy 0.148682 Eh
Sum of electronic and zero-point Energies -424.618774 Eh
Sum of electronic and thermal Energies -424.608434 Eh
Sum of electronic and thermal Enthalpies -424.607490 Eh
Sum of electronic and thermal Free Energies -424.655106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4192 -1.3719 0.0031 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5303 -56.2514 -63.8600 -4.0171 0.0009 0.0039

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