GENERAL INFO

Title: 000121519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -927.059446627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2373 2.4602 0.2162 8.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7494 -123.7784 -116.9961 -6.8139 0.6971 3.5866

JOB |

Energies

Energy Value Units
SCF Done: -927.059394164 Eh
Zero-point correction 0.489571 Eh
Thermal correction to Energy 0.514036 Eh
Thermal correction to Enthalpy 0.514980 Eh
Thermal correction to Gibbs Free Energy 0.437082 Eh
Sum of electronic and zero-point Energies -926.569823 Eh
Sum of electronic and thermal Energies -926.545359 Eh
Sum of electronic and thermal Enthalpies -926.544414 Eh
Sum of electronic and thermal Free Energies -926.622313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4996 2.4077 0.6642 7.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7392 -121.3989 -119.7830 5.9750 2.2587 -5.0022

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