GENERAL INFO

Title: 000230722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27NO2
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: -715.847212108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1010 2.0094 0.8053 2.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8943 -100.7754 -101.8087 -6.7499 -0.2220 -3.4649

JOB |

Energies

Energy Value Units
SCF Done: -715.847248144 Eh
Zero-point correction 0.383868 Eh
Thermal correction to Energy 0.404894 Eh
Thermal correction to Enthalpy 0.405838 Eh
Thermal correction to Gibbs Free Energy 0.330564 Eh
Sum of electronic and zero-point Energies -715.463380 Eh
Sum of electronic and thermal Energies -715.442354 Eh
Sum of electronic and thermal Enthalpies -715.441410 Eh
Sum of electronic and thermal Free Energies -715.516684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2079 -1.9820 0.7153 2.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5675 -100.5482 -101.7440 -7.0794 0.4230 3.4926

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