GENERAL INFO

Title: 000044435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -808.936757006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6888 -1.7253 -2.6684 3.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8086 -116.7928 -110.8482 -6.4914 5.2100 -5.1789

JOB |

Energies

Energy Value Units
SCF Done: -808.936780663 Eh
Zero-point correction 0.391684 Eh
Thermal correction to Energy 0.413148 Eh
Thermal correction to Enthalpy 0.414092 Eh
Thermal correction to Gibbs Free Energy 0.336479 Eh
Sum of electronic and zero-point Energies -808.545097 Eh
Sum of electronic and thermal Energies -808.523633 Eh
Sum of electronic and thermal Enthalpies -808.522688 Eh
Sum of electronic and thermal Free Energies -808.600302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7101 2.1280 -2.3535 3.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0766 -118.9483 -111.4187 -5.4017 -7.2304 3.0765

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