GENERAL INFO

Title: 000113711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -981.942716139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2159 1.0094 0.6425 1.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2518 -125.8300 -145.9061 2.4159 -1.6471 1.6149

JOB |

Energies

Energy Value Units
SCF Done: -981.942695670 Eh
Zero-point correction 0.493017 Eh
Thermal correction to Energy 0.519117 Eh
Thermal correction to Enthalpy 0.520061 Eh
Thermal correction to Gibbs Free Energy 0.433087 Eh
Sum of electronic and zero-point Energies -981.449679 Eh
Sum of electronic and thermal Energies -981.423579 Eh
Sum of electronic and thermal Enthalpies -981.422635 Eh
Sum of electronic and thermal Free Energies -981.509608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2317 -0.9401 0.7117 1.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7197 -126.1450 -145.5763 2.5480 1.3002 -3.1316

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