GENERAL INFO

Title: 000277016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174343
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: -641.852141455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7223 0.2883 1.0859 1.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2193 -99.7056 -101.1639 -3.9138 4.6637 3.1736

JOB |

Energies

Energy Value Units
SCF Done: -641.852035365 Eh
Zero-point correction 0.400302 Eh
Thermal correction to Energy 0.419818 Eh
Thermal correction to Enthalpy 0.420763 Eh
Thermal correction to Gibbs Free Energy 0.352462 Eh
Sum of electronic and zero-point Energies -641.451734 Eh
Sum of electronic and thermal Energies -641.432217 Eh
Sum of electronic and thermal Enthalpies -641.431273 Eh
Sum of electronic and thermal Free Energies -641.499573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7935 -0.2923 1.0334 1.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0066 -101.1557 -98.8935 -6.2603 2.3262 2.7367

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