GENERAL INFO

Title: 000058380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -794.128002255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3996 2.9257 -2.8270 4.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1172 -130.8269 -114.6538 1.9552 -3.0042 10.0121

JOB |

Energies

Energy Value Units
SCF Done: -794.127949598 Eh
Zero-point correction 0.430999 Eh
Thermal correction to Energy 0.450072 Eh
Thermal correction to Enthalpy 0.451017 Eh
Thermal correction to Gibbs Free Energy 0.382274 Eh
Sum of electronic and zero-point Energies -793.696951 Eh
Sum of electronic and thermal Energies -793.677877 Eh
Sum of electronic and thermal Enthalpies -793.676933 Eh
Sum of electronic and thermal Free Energies -793.745676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3568 -2.8435 2.9154 4.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0058 -130.4628 -115.3727 -1.4102 2.6138 10.6968

Report data Creative Commons License
This HTML file Creative Commons License