GENERAL INFO

Title: 000007348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 1 O 3
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: -868.301282884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0460 -3.6985 1.9017 4.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8114 -118.2625 -114.0948 -17.7814 9.5819 4.9035

JOB |

Energies

Energy Value Units
SCF Done: -868.301220158 Eh
Zero-point correction 0.419757 Eh
Thermal correction to Energy 0.443365 Eh
Thermal correction to Enthalpy 0.444309 Eh
Thermal correction to Gibbs Free Energy 0.360869 Eh
Sum of electronic and zero-point Energies -867.881463 Eh
Sum of electronic and thermal Energies -867.857855 Eh
Sum of electronic and thermal Enthalpies -867.856911 Eh
Sum of electronic and thermal Free Energies -867.940351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0133 3.9299 1.3843 4.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8007 -120.0993 -112.9420 -19.6693 -7.3510 -4.3936

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