GENERAL INFO

Title: 000191286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 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: -792.651480724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0414 -0.5250 -0.6506 0.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7088 -113.2133 -128.5668 0.7360 -1.4298 1.7982

JOB |

Energies

Energy Value Units
SCF Done: -792.651451241 Eh
Zero-point correction 0.389042 Eh
Thermal correction to Energy 0.408910 Eh
Thermal correction to Enthalpy 0.409854 Eh
Thermal correction to Gibbs Free Energy 0.337856 Eh
Sum of electronic and zero-point Energies -792.262409 Eh
Sum of electronic and thermal Energies -792.242542 Eh
Sum of electronic and thermal Enthalpies -792.241597 Eh
Sum of electronic and thermal Free Energies -792.313595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0752 0.5505 -0.6257 0.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9153 -113.2174 -128.4911 0.7257 2.2764 -1.0652

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