GENERAL INFO

Title: 000060486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -811.289139104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3147 -1.1153 1.7934 2.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6737 -119.0546 -125.3211 4.4425 -8.4449 3.7545

JOB |

Energies

Energy Value Units
SCF Done: -811.288942743 Eh
Zero-point correction 0.434809 Eh
Thermal correction to Energy 0.457137 Eh
Thermal correction to Enthalpy 0.458081 Eh
Thermal correction to Gibbs Free Energy 0.381594 Eh
Sum of electronic and zero-point Energies -810.854134 Eh
Sum of electronic and thermal Energies -810.831806 Eh
Sum of electronic and thermal Enthalpies -810.830862 Eh
Sum of electronic and thermal Free Energies -810.907348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2818 1.1878 1.7534 2.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4230 -121.6340 -123.1254 -5.7138 -7.5391 -5.0104

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