GENERAL INFO

Title: 000265169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO2
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: -753.892086358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1287 0.0239 -0.2747 2.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8891 -100.6144 -119.4085 2.3685 -3.3342 3.3861

JOB |

Energies

Energy Value Units
SCF Done: -753.892052288 Eh
Zero-point correction 0.387922 Eh
Thermal correction to Energy 0.409368 Eh
Thermal correction to Enthalpy 0.410312 Eh
Thermal correction to Gibbs Free Energy 0.337031 Eh
Sum of electronic and zero-point Energies -753.504130 Eh
Sum of electronic and thermal Energies -753.482684 Eh
Sum of electronic and thermal Enthalpies -753.481740 Eh
Sum of electronic and thermal Free Energies -753.555021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0912 -0.3508 -0.3353 2.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8632 -100.5671 -119.8378 1.4166 -4.0248 -0.8529

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