GENERAL INFO

Title: 000247371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150058
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: -791.958421970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6948 -1.8642 -1.6999 2.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0957 -113.2528 -114.0444 -3.9241 -3.7166 -2.0870

JOB |

Energies

Energy Value Units
SCF Done: -791.958375099 Eh
Zero-point correction 0.396984 Eh
Thermal correction to Energy 0.417078 Eh
Thermal correction to Enthalpy 0.418023 Eh
Thermal correction to Gibbs Free Energy 0.348621 Eh
Sum of electronic and zero-point Energies -791.561391 Eh
Sum of electronic and thermal Energies -791.541297 Eh
Sum of electronic and thermal Enthalpies -791.540352 Eh
Sum of electronic and thermal Free Energies -791.609755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7772 1.8310 1.7002 2.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8732 -113.5363 -114.1801 3.0890 3.6177 -2.3262

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