GENERAL INFO

Title: 000224684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O
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: -808.909315316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8221 2.0400 -0.5534 3.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7603 -107.7499 -125.0989 -2.7807 -1.0490 -4.8400

JOB |

Energies

Energy Value Units
SCF Done: -808.909123413 Eh
Zero-point correction 0.393420 Eh
Thermal correction to Energy 0.413669 Eh
Thermal correction to Enthalpy 0.414613 Eh
Thermal correction to Gibbs Free Energy 0.342201 Eh
Sum of electronic and zero-point Energies -808.515704 Eh
Sum of electronic and thermal Energies -808.495454 Eh
Sum of electronic and thermal Enthalpies -808.494510 Eh
Sum of electronic and thermal Free Energies -808.566923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5098 -2.1607 1.2109 3.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5490 -111.1660 -122.6161 3.7854 1.3210 -7.2381

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