GENERAL INFO

Title: 000020144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -924.265419668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -0.2693 -0.0124 0.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6470 -127.2657 -133.0221 4.5200 1.7119 -8.3020

JOB |

Energies

Energy Value Units
SCF Done: -924.265381234 Eh
Zero-point correction 0.439389 Eh
Thermal correction to Energy 0.458909 Eh
Thermal correction to Enthalpy 0.459853 Eh
Thermal correction to Gibbs Free Energy 0.390877 Eh
Sum of electronic and zero-point Energies -923.825992 Eh
Sum of electronic and thermal Energies -923.806472 Eh
Sum of electronic and thermal Enthalpies -923.805528 Eh
Sum of electronic and thermal Free Energies -923.874504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 -0.2508 0.0994 0.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6114 -122.7865 -137.5350 -3.7147 3.1291 4.8019

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