GENERAL INFO

Title: 000198810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 N 2 O 2
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: -888.759301988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0888 1.3108 -1.1757 4.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2505 -127.5643 -129.5646 -11.7557 13.1009 1.2368

JOB |

Energies

Energy Value Units
SCF Done: -888.759348473 Eh
Zero-point correction 0.480646 Eh
Thermal correction to Energy 0.506789 Eh
Thermal correction to Enthalpy 0.507734 Eh
Thermal correction to Gibbs Free Energy 0.419561 Eh
Sum of electronic and zero-point Energies -888.278702 Eh
Sum of electronic and thermal Energies -888.252559 Eh
Sum of electronic and thermal Enthalpies -888.251615 Eh
Sum of electronic and thermal Free Energies -888.339787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1090 -1.5959 0.6234 4.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7751 -128.0982 -128.4271 14.8700 -7.9300 1.3912

Report data Creative Commons License
This HTML file Creative Commons License