GENERAL INFO

Title: 000220135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128377
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: -580.620849335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1860 -0.8436 0.2108 2.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1315 -85.6166 -83.0954 4.3551 4.0137 -2.5851

JOB |

Energies

Energy Value Units
SCF Done: -580.620820987 Eh
Zero-point correction 0.277876 Eh
Thermal correction to Energy 0.291034 Eh
Thermal correction to Enthalpy 0.291978 Eh
Thermal correction to Gibbs Free Energy 0.236748 Eh
Sum of electronic and zero-point Energies -580.342945 Eh
Sum of electronic and thermal Energies -580.329787 Eh
Sum of electronic and thermal Enthalpies -580.328843 Eh
Sum of electronic and thermal Free Energies -580.384073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1511 -0.8973 -0.3231 2.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5696 -86.4947 -82.5092 -4.5166 3.4082 2.3186

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