GENERAL INFO

Title: 000029901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 2
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: -1051.13062475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4393 -6.6425 -0.4814 6.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6211 -139.5890 -137.7115 -7.3764 0.3297 0.7335

JOB |

Energies

Energy Value Units
SCF Done: -1051.13052281 Eh
Zero-point correction 0.386472 Eh
Thermal correction to Energy 0.409389 Eh
Thermal correction to Enthalpy 0.410333 Eh
Thermal correction to Gibbs Free Energy 0.329626 Eh
Sum of electronic and zero-point Energies -1050.744051 Eh
Sum of electronic and thermal Energies -1050.721134 Eh
Sum of electronic and thermal Enthalpies -1050.720190 Eh
Sum of electronic and thermal Free Energies -1050.800897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4309 6.6223 -0.7233 6.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6622 -139.6263 -137.9653 7.4995 -0.6914 0.6232

Report data Creative Commons License
This HTML file Creative Commons License