GENERAL INFO

Title: 000189751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 4 O 5
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: -1369.88733405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7469 2.6981 2.1819 11.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3878 -180.1331 -159.5711 19.4841 6.0493 3.7964

JOB |

Energies

Energy Value Units
SCF Done: -1369.88726972 Eh
Zero-point correction 0.421301 Eh
Thermal correction to Energy 0.449698 Eh
Thermal correction to Enthalpy 0.450642 Eh
Thermal correction to Gibbs Free Energy 0.356419 Eh
Sum of electronic and zero-point Energies -1369.465968 Eh
Sum of electronic and thermal Energies -1369.437572 Eh
Sum of electronic and thermal Enthalpies -1369.436628 Eh
Sum of electronic and thermal Free Energies -1369.530851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2399 0.9267 0.5698 11.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5946 -169.6022 -163.4516 11.8386 -6.8551 9.6042

Report data Creative Commons License
This HTML file Creative Commons License