GENERAL INFO

Title: 000150537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 O 1
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: -1030.12757676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6976 0.7428 -2.9289 9.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3562 -121.5626 -150.4737 -18.4616 6.7627 -1.5658

JOB |

Energies

Energy Value Units
SCF Done: -1030.12757557 Eh
Zero-point correction 0.376039 Eh
Thermal correction to Energy 0.398936 Eh
Thermal correction to Enthalpy 0.399880 Eh
Thermal correction to Gibbs Free Energy 0.322138 Eh
Sum of electronic and zero-point Energies -1029.751536 Eh
Sum of electronic and thermal Energies -1029.728640 Eh
Sum of electronic and thermal Enthalpies -1029.727696 Eh
Sum of electronic and thermal Free Energies -1029.805438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7407 -2.1598 1.9285 9.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8093 -124.6839 -148.6084 16.9140 -1.8004 5.0361

Report data Creative Commons License
This HTML file Creative Commons License