GENERAL INFO

Title: 000127054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -925.511046868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9903 0.5738 -2.5667 2.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1354 -128.2739 -136.4536 0.8449 -1.7946 -4.1822

JOB |

Energies

Energy Value Units
SCF Done: -925.511057397 Eh
Zero-point correction 0.453892 Eh
Thermal correction to Energy 0.477067 Eh
Thermal correction to Enthalpy 0.478011 Eh
Thermal correction to Gibbs Free Energy 0.401478 Eh
Sum of electronic and zero-point Energies -925.057166 Eh
Sum of electronic and thermal Energies -925.033991 Eh
Sum of electronic and thermal Enthalpies -925.033047 Eh
Sum of electronic and thermal Free Energies -925.109580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0173 0.6221 2.5445 2.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8242 -128.0301 -136.7220 -1.0049 -2.2415 3.8434

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