GENERAL INFO

Title: 000256492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO2
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: -791.915814586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9446 -3.2495 3.2068 5.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3876 -116.6713 -122.2107 -4.0698 2.7538 4.8170

JOB |

Energies

Energy Value Units
SCF Done: -791.915733357 Eh
Zero-point correction 0.392188 Eh
Thermal correction to Energy 0.415277 Eh
Thermal correction to Enthalpy 0.416221 Eh
Thermal correction to Gibbs Free Energy 0.336947 Eh
Sum of electronic and zero-point Energies -791.523545 Eh
Sum of electronic and thermal Energies -791.500457 Eh
Sum of electronic and thermal Enthalpies -791.499512 Eh
Sum of electronic and thermal Free Energies -791.578787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4746 -2.9704 -3.8156 5.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5097 -116.1697 -124.2081 1.4459 2.0200 -4.3909

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