GENERAL INFO

Title: 000241427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N4O5
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: -1330.54043501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -4.9282 -0.0134 4.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8884 -161.1923 -164.1437 -0.0320 12.6213 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1330.54041576 Eh
Zero-point correction 0.386436 Eh
Thermal correction to Energy 0.415394 Eh
Thermal correction to Enthalpy 0.416338 Eh
Thermal correction to Gibbs Free Energy 0.323440 Eh
Sum of electronic and zero-point Energies -1330.153980 Eh
Sum of electronic and thermal Energies -1330.125022 Eh
Sum of electronic and thermal Enthalpies -1330.124078 Eh
Sum of electronic and thermal Free Energies -1330.216976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 4.9281 -0.0005 4.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4092 -161.8815 -164.6231 0.0037 -10.3256 0.0014

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