GENERAL INFO

Title: 000108051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -921.878237126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2174 -1.2115 -2.0683 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0066 -124.0261 -123.9236 -0.8465 7.7854 -11.5697

JOB |

Energies

Energy Value Units
SCF Done: -921.878191575 Eh
Zero-point correction 0.388175 Eh
Thermal correction to Energy 0.409030 Eh
Thermal correction to Enthalpy 0.409974 Eh
Thermal correction to Gibbs Free Energy 0.336856 Eh
Sum of electronic and zero-point Energies -921.490016 Eh
Sum of electronic and thermal Energies -921.469162 Eh
Sum of electronic and thermal Enthalpies -921.468217 Eh
Sum of electronic and thermal Free Energies -921.541335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5422 1.0914 2.0756 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6438 -123.7532 -124.9849 -0.7009 -5.2109 -13.2185

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