GENERAL INFO

Title: 000033717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 N 1 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: -872.581242541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7337 -0.7341 2.6172 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2868 -128.3125 -141.5735 1.0490 -7.5739 4.4003

JOB |

Energies

Energy Value Units
SCF Done: -872.581078265 Eh
Zero-point correction 0.483252 Eh
Thermal correction to Energy 0.505058 Eh
Thermal correction to Enthalpy 0.506002 Eh
Thermal correction to Gibbs Free Energy 0.433852 Eh
Sum of electronic and zero-point Energies -872.097826 Eh
Sum of electronic and thermal Energies -872.076020 Eh
Sum of electronic and thermal Enthalpies -872.075076 Eh
Sum of electronic and thermal Free Energies -872.147226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7679 0.0765 -2.7066 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5194 -127.0187 -142.5509 0.7918 7.8400 0.9283

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