GENERAL INFO

Title: 000045754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 36 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.303186072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8510 -1.5810 0.6988 5.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
110.1400 -91.0251 -94.3063 7.2935 -2.9808 -0.7584

JOB |

Energies

Energy Value Units
SCF Done: -776.303148789 Eh
Zero-point correction 0.502167 Eh
Thermal correction to Energy 0.525617 Eh
Thermal correction to Enthalpy 0.526561 Eh
Thermal correction to Gibbs Free Energy 0.449024 Eh
Sum of electronic and zero-point Energies -775.800982 Eh
Sum of electronic and thermal Energies -775.777532 Eh
Sum of electronic and thermal Enthalpies -775.776588 Eh
Sum of electronic and thermal Free Energies -775.854125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7791 -1.3879 0.3640 4.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
110.1898 -91.0968 -94.4541 5.6421 0.2031 -0.3278

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