GENERAL INFO

Title: 000091208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 O 4
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: -1310.62907768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1817 1.6041 1.5155 6.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.0031 -154.8848 -165.2136 4.2636 -9.7710 2.7816

JOB |

Energies

Energy Value Units
SCF Done: -1310.62903972 Eh
Zero-point correction 0.402622 Eh
Thermal correction to Energy 0.428964 Eh
Thermal correction to Enthalpy 0.429908 Eh
Thermal correction to Gibbs Free Energy 0.338531 Eh
Sum of electronic and zero-point Energies -1310.226418 Eh
Sum of electronic and thermal Energies -1310.200075 Eh
Sum of electronic and thermal Enthalpies -1310.199131 Eh
Sum of electronic and thermal Free Energies -1310.290509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1669 2.2112 0.4124 6.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2310 -155.4694 -164.9035 -0.6321 -10.9491 -3.3530

Report data Creative Commons License
This HTML file Creative Commons License