GENERAL INFO

Title: 000055414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 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: -977.157253982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4930 -1.9142 -0.5319 4.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2768 -124.0374 -147.1954 3.2081 2.7723 0.6907

JOB |

Energies

Energy Value Units
SCF Done: -977.157261057 Eh
Zero-point correction 0.406033 Eh
Thermal correction to Energy 0.428129 Eh
Thermal correction to Enthalpy 0.429074 Eh
Thermal correction to Gibbs Free Energy 0.351378 Eh
Sum of electronic and zero-point Energies -976.751228 Eh
Sum of electronic and thermal Energies -976.729132 Eh
Sum of electronic and thermal Enthalpies -976.728188 Eh
Sum of electronic and thermal Free Energies -976.805883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4904 -1.9058 -0.5785 4.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7156 -124.1843 -147.1071 2.9389 3.1014 1.0020

Report data Creative Commons License
This HTML file Creative Commons License