GENERAL INFO

Title: 000093514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 5 O 4
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: -1273.92723663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4599 -5.5190 3.0418 6.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4120 -145.0591 -162.3266 -17.2175 14.6600 1.7923

JOB |

Energies

Energy Value Units
SCF Done: -1273.92718920 Eh
Zero-point correction 0.419867 Eh
Thermal correction to Energy 0.447699 Eh
Thermal correction to Enthalpy 0.448643 Eh
Thermal correction to Gibbs Free Energy 0.359336 Eh
Sum of electronic and zero-point Energies -1273.507322 Eh
Sum of electronic and thermal Energies -1273.479490 Eh
Sum of electronic and thermal Enthalpies -1273.478546 Eh
Sum of electronic and thermal Free Energies -1273.567854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2865 6.2803 1.0449 6.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2739 -150.0084 -158.6016 -20.1969 -9.3618 -5.7588

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