GENERAL INFO

Title: 000029504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -1313.21410708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4763 0.1088 0.3465 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3227 -153.9774 -165.0636 -20.5498 -0.2295 -5.1002

JOB |

Energies

Energy Value Units
SCF Done: -1313.21405258 Eh
Zero-point correction 0.449155 Eh
Thermal correction to Energy 0.477113 Eh
Thermal correction to Enthalpy 0.478057 Eh
Thermal correction to Gibbs Free Energy 0.389244 Eh
Sum of electronic and zero-point Energies -1312.764898 Eh
Sum of electronic and thermal Energies -1312.736940 Eh
Sum of electronic and thermal Enthalpies -1312.735996 Eh
Sum of electronic and thermal Free Energies -1312.824809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4796 0.0507 -0.3268 3.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0097 -153.6724 -165.7380 20.5636 -1.7443 4.3886

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