GENERAL INFO

Title: 000290206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N5O
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: -1086.59778953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8715 0.1226 -0.8806 2.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5256 -147.3660 -151.8438 -31.0479 -5.2797 0.1686

JOB |

Energies

Energy Value Units
SCF Done: -1086.59782250 Eh
Zero-point correction 0.414076 Eh
Thermal correction to Energy 0.438714 Eh
Thermal correction to Enthalpy 0.439658 Eh
Thermal correction to Gibbs Free Energy 0.358507 Eh
Sum of electronic and zero-point Energies -1086.183747 Eh
Sum of electronic and thermal Energies -1086.159109 Eh
Sum of electronic and thermal Enthalpies -1086.158164 Eh
Sum of electronic and thermal Free Energies -1086.239315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7912 0.0984 1.0373 2.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3516 -151.1431 -151.9405 28.5478 -1.5820 1.7593

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