GENERAL INFO

Title: 000233116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135617
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: -715.856118626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5655 -2.4983 0.0495 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5284 -104.0266 -100.4829 -23.2138 0.4732 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -715.856120623 Eh
Zero-point correction 0.384510 Eh
Thermal correction to Energy 0.405479 Eh
Thermal correction to Enthalpy 0.406423 Eh
Thermal correction to Gibbs Free Energy 0.331026 Eh
Sum of electronic and zero-point Energies -715.471611 Eh
Sum of electronic and thermal Energies -715.450641 Eh
Sum of electronic and thermal Enthalpies -715.449697 Eh
Sum of electronic and thermal Free Energies -715.525094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5577 -2.5005 -0.0099 2.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5055 -104.2493 -100.4833 23.4867 0.1042 0.0283

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