GENERAL INFO

Title: 000174951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.871770088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3622 2.8083 -1.2524 3.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1748 -126.2887 -119.1150 -14.6254 13.0266 3.5094

JOB |

Energies

Energy Value Units
SCF Done: -814.871588164 Eh
Zero-point correction 0.500524 Eh
Thermal correction to Energy 0.525534 Eh
Thermal correction to Enthalpy 0.526479 Eh
Thermal correction to Gibbs Free Energy 0.440356 Eh
Sum of electronic and zero-point Energies -814.371064 Eh
Sum of electronic and thermal Energies -814.346054 Eh
Sum of electronic and thermal Enthalpies -814.345109 Eh
Sum of electronic and thermal Free Energies -814.431232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3812 -2.5596 -1.6999 3.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9251 -125.1311 -120.6163 -12.1290 -15.1785 -4.6356

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