GENERAL INFO

Title: 000081221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50120
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: -424.802911097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4621 1.1631 0.0277 1.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1069 -54.4851 -63.7550 4.8685 0.1069 0.2196

JOB |

Energies

Energy Value Units
SCF Done: -424.802912327 Eh
Zero-point correction 0.184426 Eh
Thermal correction to Energy 0.195046 Eh
Thermal correction to Enthalpy 0.195991 Eh
Thermal correction to Gibbs Free Energy 0.148297 Eh
Sum of electronic and zero-point Energies -424.618486 Eh
Sum of electronic and thermal Energies -424.607866 Eh
Sum of electronic and thermal Enthalpies -424.606922 Eh
Sum of electronic and thermal Free Energies -424.654615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4609 -1.1639 -0.0001 1.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1504 -54.4889 -63.7603 4.8256 0.0064 0.0019

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