GENERAL INFO

Title: 000233618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O2
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: -1049.94116866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7745 -2.5156 -0.0438 6.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6590 -141.0746 -138.8997 11.6600 -6.0358 -0.0974

JOB |

Energies

Energy Value Units
SCF Done: -1049.94110613 Eh
Zero-point correction 0.363500 Eh
Thermal correction to Energy 0.386026 Eh
Thermal correction to Enthalpy 0.386970 Eh
Thermal correction to Gibbs Free Energy 0.308828 Eh
Sum of electronic and zero-point Energies -1049.577606 Eh
Sum of electronic and thermal Energies -1049.555080 Eh
Sum of electronic and thermal Enthalpies -1049.554136 Eh
Sum of electronic and thermal Free Energies -1049.632278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8596 -2.3105 0.1041 6.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7517 -141.8525 -138.4038 10.3531 -6.6930 -0.4201

Report data Creative Commons License
This HTML file Creative Commons License