GENERAL INFO

Title: 000119596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 O 3
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: -1181.51301297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6519 7.7562 1.9797 10.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7340 -175.1140 -148.4460 41.5852 14.7108 -2.5550

JOB |

Energies

Energy Value Units
SCF Done: -1181.51297517 Eh
Zero-point correction 0.407063 Eh
Thermal correction to Energy 0.432208 Eh
Thermal correction to Enthalpy 0.433152 Eh
Thermal correction to Gibbs Free Energy 0.347869 Eh
Sum of electronic and zero-point Energies -1181.105912 Eh
Sum of electronic and thermal Energies -1181.080767 Eh
Sum of electronic and thermal Enthalpies -1181.079823 Eh
Sum of electronic and thermal Free Energies -1181.165106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5370 7.5288 2.9824 10.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9172 -172.8904 -151.9879 41.3150 19.4568 -7.6766

Report data Creative Commons License
This HTML file Creative Commons License