GENERAL INFO

Title: 000244744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O
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: -935.492966770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3323 2.5967 -1.7469 5.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9672 -132.1351 -124.4529 -7.7053 2.9903 -2.5447

JOB |

Energies

Energy Value Units
SCF Done: -935.492911162 Eh
Zero-point correction 0.329993 Eh
Thermal correction to Energy 0.350178 Eh
Thermal correction to Enthalpy 0.351122 Eh
Thermal correction to Gibbs Free Energy 0.278051 Eh
Sum of electronic and zero-point Energies -935.162918 Eh
Sum of electronic and thermal Energies -935.142733 Eh
Sum of electronic and thermal Enthalpies -935.141789 Eh
Sum of electronic and thermal Free Energies -935.214860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9025 -3.6443 -0.2267 5.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1184 -130.8219 -128.2056 -4.7078 0.6331 5.5945

Report data Creative Commons License
This HTML file Creative Commons License