GENERAL INFO

Title: 000289941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O2
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: -1052.34706695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0923 -3.0053 2.1917 3.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6061 -149.3292 -148.6315 -6.4843 -12.4271 -7.3397

JOB |

Energies

Energy Value Units
SCF Done: -1052.34698136 Eh
Zero-point correction 0.412519 Eh
Thermal correction to Energy 0.434534 Eh
Thermal correction to Enthalpy 0.435478 Eh
Thermal correction to Gibbs Free Energy 0.358546 Eh
Sum of electronic and zero-point Energies -1051.934462 Eh
Sum of electronic and thermal Energies -1051.912447 Eh
Sum of electronic and thermal Enthalpies -1051.911503 Eh
Sum of electronic and thermal Free Energies -1051.988436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6040 -3.3241 -1.5575 3.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4244 -144.7737 -154.0546 5.9387 -12.9489 4.3620

Report data Creative Commons License
This HTML file Creative Commons License