GENERAL INFO

Title: 000280981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27NO
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: -640.701065130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4571 3.3195 0.0844 3.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9083 -103.2924 -95.9525 1.4128 0.8403 2.0313

JOB |

Energies

Energy Value Units
SCF Done: -640.701115478 Eh
Zero-point correction 0.377178 Eh
Thermal correction to Energy 0.396815 Eh
Thermal correction to Enthalpy 0.397759 Eh
Thermal correction to Gibbs Free Energy 0.330033 Eh
Sum of electronic and zero-point Energies -640.323938 Eh
Sum of electronic and thermal Energies -640.304300 Eh
Sum of electronic and thermal Enthalpies -640.303356 Eh
Sum of electronic and thermal Free Energies -640.371082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4098 1.4202 3.0238 3.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7654 -98.9960 -100.3043 0.3450 1.4733 -3.7345

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