GENERAL INFO

Title: 000277014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H29NO
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: -641.847740843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3959 1.2492 0.4312 1.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8265 -99.2163 -93.3040 -5.4035 -3.8013 0.9884

JOB |

Energies

Energy Value Units
SCF Done: -641.847704086 Eh
Zero-point correction 0.399676 Eh
Thermal correction to Energy 0.420180 Eh
Thermal correction to Enthalpy 0.421124 Eh
Thermal correction to Gibbs Free Energy 0.348203 Eh
Sum of electronic and zero-point Energies -641.448028 Eh
Sum of electronic and thermal Energies -641.427525 Eh
Sum of electronic and thermal Enthalpies -641.426580 Eh
Sum of electronic and thermal Free Energies -641.499501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3814 1.2749 -0.4021 1.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4340 -98.9330 -93.6876 5.5591 -4.0648 -1.2274

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