GENERAL INFO

Title: 000150541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1105.25998850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3150 -3.0568 -1.3255 10.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1117 -130.4981 -153.1941 11.3232 3.0325 -4.7924

JOB |

Energies

Energy Value Units
SCF Done: -1105.25996694 Eh
Zero-point correction 0.380989 Eh
Thermal correction to Energy 0.404493 Eh
Thermal correction to Enthalpy 0.405437 Eh
Thermal correction to Gibbs Free Energy 0.325652 Eh
Sum of electronic and zero-point Energies -1104.878978 Eh
Sum of electronic and thermal Energies -1104.855474 Eh
Sum of electronic and thermal Enthalpies -1104.854530 Eh
Sum of electronic and thermal Free Energies -1104.934315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1714 -3.2844 1.8047 10.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3857 -130.4891 -153.8298 -9.8049 2.0961 4.1834

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