GENERAL INFO

Title: 000020145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -923.075697395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1644 2.8169 1.2616 3.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3674 -128.7495 -136.5722 -14.8426 -7.0330 -4.7912

JOB |

Energies

Energy Value Units
SCF Done: -923.075635209 Eh
Zero-point correction 0.416094 Eh
Thermal correction to Energy 0.435392 Eh
Thermal correction to Enthalpy 0.436337 Eh
Thermal correction to Gibbs Free Energy 0.367315 Eh
Sum of electronic and zero-point Energies -922.659541 Eh
Sum of electronic and thermal Energies -922.640243 Eh
Sum of electronic and thermal Enthalpies -922.639299 Eh
Sum of electronic and thermal Free Energies -922.708320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1651 2.7252 1.4487 3.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4035 -128.3235 -137.1358 -14.0747 -7.7722 -4.2330

Report data Creative Commons License
This HTML file Creative Commons License