GENERAL INFO

Title: 000138158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -500.925577996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0499 -1.2380 -1.9543 2.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7898 -65.2872 -73.7780 -4.5670 -8.5984 0.5118

JOB |

Energies

Energy Value Units
SCF Done: -500.925553259 Eh
Zero-point correction 0.197708 Eh
Thermal correction to Energy 0.208442 Eh
Thermal correction to Enthalpy 0.209386 Eh
Thermal correction to Gibbs Free Energy 0.159390 Eh
Sum of electronic and zero-point Energies -500.727845 Eh
Sum of electronic and thermal Energies -500.717111 Eh
Sum of electronic and thermal Enthalpies -500.716167 Eh
Sum of electronic and thermal Free Energies -500.766164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2789 -1.3201 1.7537 2.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8062 -63.5085 -73.7967 3.9928 -7.5352 -0.6892

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