GENERAL INFO

Title: 000047670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31126
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: -1051.11513252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1502 1.3492 -1.8705 6.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9095 -136.0520 -146.1040 1.5898 -12.2155 3.4112

JOB |

Energies

Energy Value Units
SCF Done: -1051.11512284 Eh
Zero-point correction 0.382627 Eh
Thermal correction to Energy 0.406627 Eh
Thermal correction to Enthalpy 0.407572 Eh
Thermal correction to Gibbs Free Energy 0.325190 Eh
Sum of electronic and zero-point Energies -1050.732496 Eh
Sum of electronic and thermal Energies -1050.708496 Eh
Sum of electronic and thermal Enthalpies -1050.707551 Eh
Sum of electronic and thermal Free Energies -1050.789933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1497 1.9120 1.2920 6.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9645 -136.8123 -143.4645 -2.8099 -11.0739 -4.4250

Report data Creative Commons License
This HTML file Creative Commons License