GENERAL INFO

Title: 000096360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -791.907407191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1332 2.7056 0.8257 2.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0999 -117.5764 -108.2318 3.0021 1.0191 0.5370

JOB |

Energies

Energy Value Units
SCF Done: -791.907388927 Eh
Zero-point correction 0.396166 Eh
Thermal correction to Energy 0.417179 Eh
Thermal correction to Enthalpy 0.418123 Eh
Thermal correction to Gibbs Free Energy 0.342020 Eh
Sum of electronic and zero-point Energies -791.511223 Eh
Sum of electronic and thermal Energies -791.490210 Eh
Sum of electronic and thermal Enthalpies -791.489265 Eh
Sum of electronic and thermal Free Energies -791.565369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1338 2.7206 -0.7749 2.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0964 -117.6220 -108.2513 -3.0417 0.9682 -0.7086

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