GENERAL INFO

Title: 000195136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 5 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: -1083.02861816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0156 5.5309 -0.1866 5.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8319 -123.4851 -144.7604 13.3746 -4.2176 -8.2494

JOB |

Energies

Energy Value Units
SCF Done: -1083.02857253 Eh
Zero-point correction 0.349678 Eh
Thermal correction to Energy 0.372083 Eh
Thermal correction to Enthalpy 0.373027 Eh
Thermal correction to Gibbs Free Energy 0.295972 Eh
Sum of electronic and zero-point Energies -1082.678894 Eh
Sum of electronic and thermal Energies -1082.656490 Eh
Sum of electronic and thermal Enthalpies -1082.655545 Eh
Sum of electronic and thermal Free Energies -1082.732600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3472 -5.3449 -0.7815 5.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6259 -127.0719 -142.6381 12.8578 6.3858 10.1907

Report data Creative Commons License
This HTML file Creative Commons License