GENERAL INFO

Title: 000018351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
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: -1075.80427253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8781 -3.9939 4.1129 5.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0730 -145.6075 -147.2736 -3.0566 -10.0544 1.3887

JOB |

Energies

Energy Value Units
SCF Done: -1075.80425172 Eh
Zero-point correction 0.458526 Eh
Thermal correction to Energy 0.486689 Eh
Thermal correction to Enthalpy 0.487633 Eh
Thermal correction to Gibbs Free Energy 0.395799 Eh
Sum of electronic and zero-point Energies -1075.345725 Eh
Sum of electronic and thermal Energies -1075.317563 Eh
Sum of electronic and thermal Enthalpies -1075.316619 Eh
Sum of electronic and thermal Free Energies -1075.408453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9161 -3.9382 -4.1582 5.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3912 -146.6906 -147.0397 3.7367 -10.1739 -2.2027

Report data Creative Commons License
This HTML file Creative Commons License