GENERAL INFO

Title: 000110621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -641.852760582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8823 -0.4359 0.4020 1.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0446 -96.9753 -94.8124 0.9124 -8.4269 0.3083

JOB |

Energies

Energy Value Units
SCF Done: -641.852760083 Eh
Zero-point correction 0.402075 Eh
Thermal correction to Energy 0.422714 Eh
Thermal correction to Enthalpy 0.423658 Eh
Thermal correction to Gibbs Free Energy 0.349682 Eh
Sum of electronic and zero-point Energies -641.450685 Eh
Sum of electronic and thermal Energies -641.430046 Eh
Sum of electronic and thermal Enthalpies -641.429102 Eh
Sum of electronic and thermal Free Energies -641.503078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8820 0.4324 0.4076 1.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0380 -96.9683 -94.8306 0.8360 8.4583 -0.3279

Report data Creative Commons License
This HTML file Creative Commons License