GENERAL INFO

Title: 000092543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.306681399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3612 -0.7555 -0.1975 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3138 -67.5918 -74.0792 -2.3252 -4.6521 -4.2992

JOB |

Energies

Energy Value Units
SCF Done: -503.306735341 Eh
Zero-point correction 0.241274 Eh
Thermal correction to Energy 0.253941 Eh
Thermal correction to Enthalpy 0.254886 Eh
Thermal correction to Gibbs Free Energy 0.201539 Eh
Sum of electronic and zero-point Energies -503.065462 Eh
Sum of electronic and thermal Energies -503.052794 Eh
Sum of electronic and thermal Enthalpies -503.051850 Eh
Sum of electronic and thermal Free Energies -503.105196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3437 0.6388 -0.5009 1.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5574 -65.4806 -76.3748 -0.3994 5.1864 0.7649

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