GENERAL INFO

Title: 000065847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 N 3 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: -981.952082598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2141 -0.7390 -2.7037 2.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1693 -135.2977 -148.7887 -9.9610 -0.8448 6.6141

JOB |

Energies

Energy Value Units
SCF Done: -981.951857782 Eh
Zero-point correction 0.490296 Eh
Thermal correction to Energy 0.516694 Eh
Thermal correction to Enthalpy 0.517638 Eh
Thermal correction to Gibbs Free Energy 0.433786 Eh
Sum of electronic and zero-point Energies -981.461562 Eh
Sum of electronic and thermal Energies -981.435164 Eh
Sum of electronic and thermal Enthalpies -981.434220 Eh
Sum of electronic and thermal Free Energies -981.518071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2219 -1.1552 2.5542 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2988 -133.6047 -150.8615 9.8729 1.0747 -3.9502

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