GENERAL INFO

Title: 000100691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 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: -1121.31051550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3201 4.6739 0.6942 5.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1321 -132.2123 -147.8106 10.0090 2.0090 5.5542

JOB |

Energies

Energy Value Units
SCF Done: -1121.31047937 Eh
Zero-point correction 0.367700 Eh
Thermal correction to Energy 0.392279 Eh
Thermal correction to Enthalpy 0.393223 Eh
Thermal correction to Gibbs Free Energy 0.310102 Eh
Sum of electronic and zero-point Energies -1120.942780 Eh
Sum of electronic and thermal Energies -1120.918200 Eh
Sum of electronic and thermal Enthalpies -1120.917256 Eh
Sum of electronic and thermal Free Energies -1121.000378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3627 4.5960 -1.0026 5.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6408 -130.0003 -149.5612 9.5170 -0.8018 -0.7553

Report data Creative Commons License
This HTML file Creative Commons License