GENERAL INFO

Title: 000255178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O
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: -580.631778335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6638 1.9498 -0.3994 2.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9498 -82.6971 -86.0316 -3.6303 2.3167 3.7575

JOB |

Energies

Energy Value Units
SCF Done: -580.631672650 Eh
Zero-point correction 0.276080 Eh
Thermal correction to Energy 0.290144 Eh
Thermal correction to Enthalpy 0.291089 Eh
Thermal correction to Gibbs Free Energy 0.236787 Eh
Sum of electronic and zero-point Energies -580.355592 Eh
Sum of electronic and thermal Energies -580.341528 Eh
Sum of electronic and thermal Enthalpies -580.340584 Eh
Sum of electronic and thermal Free Energies -580.394886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8562 -1.8767 0.3820 2.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5543 -82.1058 -85.9684 3.3455 -2.6352 3.5542

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