GENERAL INFO

Title: 000144427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -791.459566437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6152 0.0009 -0.4745 1.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8674 -110.0602 -121.8908 0.0011 7.5263 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -791.459548294 Eh
Zero-point correction 0.366500 Eh
Thermal correction to Energy 0.385188 Eh
Thermal correction to Enthalpy 0.386133 Eh
Thermal correction to Gibbs Free Energy 0.321984 Eh
Sum of electronic and zero-point Energies -791.093049 Eh
Sum of electronic and thermal Energies -791.074360 Eh
Sum of electronic and thermal Enthalpies -791.073416 Eh
Sum of electronic and thermal Free Energies -791.137565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6826 -0.0002 0.0563 1.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5363 -110.0615 -125.1567 0.0003 5.0968 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License