GENERAL INFO

Title: 000276556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O2
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: -933.404977753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5376 1.2403 2.1455 3.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3264 -104.1546 -130.0882 3.0524 3.9184 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -933.404896827 Eh
Zero-point correction 0.304131 Eh
Thermal correction to Energy 0.322077 Eh
Thermal correction to Enthalpy 0.323022 Eh
Thermal correction to Gibbs Free Energy 0.256192 Eh
Sum of electronic and zero-point Energies -933.100766 Eh
Sum of electronic and thermal Energies -933.082819 Eh
Sum of electronic and thermal Enthalpies -933.081875 Eh
Sum of electronic and thermal Free Energies -933.148704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4984 1.2616 -2.1791 3.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8146 -104.1621 -129.9983 -2.2684 3.3466 -1.0367

Report data Creative Commons License
This HTML file Creative Commons License