GENERAL INFO

Title: 000014601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 2 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: -732.810005147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0728 -3.7388 -0.3349 4.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9178 -108.9179 -105.1705 -9.4786 -1.8970 1.0413

JOB |

Energies

Energy Value Units
SCF Done: -732.810054640 Eh
Zero-point correction 0.380759 Eh
Thermal correction to Energy 0.399580 Eh
Thermal correction to Enthalpy 0.400524 Eh
Thermal correction to Gibbs Free Energy 0.334116 Eh
Sum of electronic and zero-point Energies -732.429296 Eh
Sum of electronic and thermal Energies -732.410475 Eh
Sum of electronic and thermal Enthalpies -732.409531 Eh
Sum of electronic and thermal Free Energies -732.475939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0744 3.5838 1.1131 4.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8730 -107.9272 -106.5829 -9.3951 -1.8167 -2.3071

Report data Creative Commons License
This HTML file Creative Commons License