GENERAL INFO

Title: 000002911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -870.188804445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3369 -0.7759 1.0180 1.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6435 -123.8144 -123.9351 -2.1159 1.0307 1.4125

JOB |

Energies

Energy Value Units
SCF Done: -870.188763464 Eh
Zero-point correction 0.441225 Eh
Thermal correction to Energy 0.461909 Eh
Thermal correction to Enthalpy 0.462853 Eh
Thermal correction to Gibbs Free Energy 0.389940 Eh
Sum of electronic and zero-point Energies -869.747539 Eh
Sum of electronic and thermal Energies -869.726854 Eh
Sum of electronic and thermal Enthalpies -869.725910 Eh
Sum of electronic and thermal Free Energies -869.798823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3549 -0.7991 -0.9753 1.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8932 -123.9963 -123.7633 2.2341 0.9126 -1.4360

Report data Creative Commons License
This HTML file Creative Commons License