GENERAL INFO

Title: 000054166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1076.96252330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2684 3.5062 0.7340 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2689 -136.0743 -146.3400 23.0240 9.5867 5.0759

JOB |

Energies

Energy Value Units
SCF Done: -1076.96250970 Eh
Zero-point correction 0.482822 Eh
Thermal correction to Energy 0.509780 Eh
Thermal correction to Enthalpy 0.510725 Eh
Thermal correction to Gibbs Free Energy 0.421484 Eh
Sum of electronic and zero-point Energies -1076.479688 Eh
Sum of electronic and thermal Energies -1076.452729 Eh
Sum of electronic and thermal Enthalpies -1076.451785 Eh
Sum of electronic and thermal Free Energies -1076.541026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1101 3.4697 0.9231 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0990 -134.3413 -146.3069 23.6523 10.1230 5.5085

Report data Creative Commons License
This HTML file Creative Commons License