GENERAL INFO

Title: 000050767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 O 2
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: -1001.85251234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7887 1.8874 -2.4839 4.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2598 -142.9930 -145.5543 12.9042 -8.8237 3.0441

JOB |

Energies

Energy Value Units
SCF Done: -1001.85250930 Eh
Zero-point correction 0.478595 Eh
Thermal correction to Energy 0.505524 Eh
Thermal correction to Enthalpy 0.506468 Eh
Thermal correction to Gibbs Free Energy 0.419048 Eh
Sum of electronic and zero-point Energies -1001.373915 Eh
Sum of electronic and thermal Energies -1001.346985 Eh
Sum of electronic and thermal Enthalpies -1001.346041 Eh
Sum of electronic and thermal Free Energies -1001.433461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6642 2.0405 2.5488 4.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5580 -144.6520 -142.7595 -13.3474 -10.6351 -2.1379

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