GENERAL INFO

Title: 000131701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 5 O 2
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: -1161.66562677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0956 4.4882 -2.5455 5.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6442 -165.4535 -174.6111 -15.7445 -13.8200 17.4807

JOB |

Energies

Energy Value Units
SCF Done: -1161.66554022 Eh
Zero-point correction 0.412717 Eh
Thermal correction to Energy 0.440265 Eh
Thermal correction to Enthalpy 0.441209 Eh
Thermal correction to Gibbs Free Energy 0.354424 Eh
Sum of electronic and zero-point Energies -1161.252823 Eh
Sum of electronic and thermal Energies -1161.225276 Eh
Sum of electronic and thermal Enthalpies -1161.224331 Eh
Sum of electronic and thermal Free Energies -1161.311116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3108 -5.3727 0.6451 5.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8281 -184.7798 -164.8708 -4.0235 19.8111 -7.4589

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