GENERAL INFO

Title: 000115083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 N 2 O 1
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: -774.400933573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7847 -4.1670 -1.1094 4.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0488 -120.2319 -113.6550 -33.4605 -9.0262 -3.0632

JOB |

Energies

Energy Value Units
SCF Done: -774.400929322 Eh
Zero-point correction 0.449529 Eh
Thermal correction to Energy 0.473760 Eh
Thermal correction to Enthalpy 0.474704 Eh
Thermal correction to Gibbs Free Energy 0.390792 Eh
Sum of electronic and zero-point Energies -773.951401 Eh
Sum of electronic and thermal Energies -773.927169 Eh
Sum of electronic and thermal Enthalpies -773.926225 Eh
Sum of electronic and thermal Free Energies -774.010138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7644 -4.3180 0.1460 4.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0674 -121.7607 -112.5573 -35.1735 1.3356 -0.0966

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