GENERAL INFO

Title: 000241113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148142
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: -1330.54803759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -6.9838 -0.0396 6.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6284 -133.9582 -170.4226 -0.0011 0.0471 0.2425

JOB |

Energies

Energy Value Units
SCF Done: -1330.54803739 Eh
Zero-point correction 0.386994 Eh
Thermal correction to Energy 0.414701 Eh
Thermal correction to Enthalpy 0.415645 Eh
Thermal correction to Gibbs Free Energy 0.326898 Eh
Sum of electronic and zero-point Energies -1330.161044 Eh
Sum of electronic and thermal Energies -1330.133337 Eh
Sum of electronic and thermal Enthalpies -1330.132392 Eh
Sum of electronic and thermal Free Energies -1330.221139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.9839 0.0084 6.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6287 -133.8764 -170.4243 0.0001 -0.0412 0.0012

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