GENERAL INFO

Title: 000101564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -794.695469039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3323 -3.6626 -1.5660 19.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.5972 -93.8826 -110.2103 -19.4384 -7.8152 -2.4659

JOB |

Energies

Energy Value Units
SCF Done: -794.695400174 Eh
Zero-point correction 0.452322 Eh
Thermal correction to Energy 0.475226 Eh
Thermal correction to Enthalpy 0.476170 Eh
Thermal correction to Gibbs Free Energy 0.397268 Eh
Sum of electronic and zero-point Energies -794.243079 Eh
Sum of electronic and thermal Energies -794.220174 Eh
Sum of electronic and thermal Enthalpies -794.219230 Eh
Sum of electronic and thermal Free Energies -794.298132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7563 -2.7784 -1.8193 20.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0807 -94.6317 -110.7001 -15.4812 -9.3800 -0.9493

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