GENERAL INFO

Title: 000113781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 3 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: -867.735503003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3119 -0.9248 -1.2347 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5965 -125.5305 -126.4923 -2.5505 -6.4273 6.5385

JOB |

Energies

Energy Value Units
SCF Done: -867.735467372 Eh
Zero-point correction 0.478190 Eh
Thermal correction to Energy 0.501213 Eh
Thermal correction to Enthalpy 0.502157 Eh
Thermal correction to Gibbs Free Energy 0.422944 Eh
Sum of electronic and zero-point Energies -867.257277 Eh
Sum of electronic and thermal Energies -867.234254 Eh
Sum of electronic and thermal Enthalpies -867.233310 Eh
Sum of electronic and thermal Free Energies -867.312523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3475 0.8317 1.2900 1.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3241 -126.5860 -125.6408 1.8673 6.8622 6.2848

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