GENERAL INFO

Title: 000050905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -942.814616932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1495 1.5316 1.0896 2.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8502 -130.3636 -131.0327 2.5717 7.7217 8.4256

JOB |

Energies

Energy Value Units
SCF Done: -942.814677002 Eh
Zero-point correction 0.401810 Eh
Thermal correction to Energy 0.420798 Eh
Thermal correction to Enthalpy 0.421743 Eh
Thermal correction to Gibbs Free Energy 0.356036 Eh
Sum of electronic and zero-point Energies -942.412867 Eh
Sum of electronic and thermal Energies -942.393879 Eh
Sum of electronic and thermal Enthalpies -942.392934 Eh
Sum of electronic and thermal Free Energies -942.458641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1219 1.7023 0.8697 2.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1074 -128.6104 -132.9666 3.8352 7.5146 7.9262

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