GENERAL INFO

Title: 000002092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/876
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: -1313.20950661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1025 -2.9700 0.4568 4.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1249 -139.8805 -161.6001 1.1699 -7.6959 3.4602

JOB |

Energies

Energy Value Units
SCF Done: -1313.20943822 Eh
Zero-point correction 0.450995 Eh
Thermal correction to Energy 0.478545 Eh
Thermal correction to Enthalpy 0.479489 Eh
Thermal correction to Gibbs Free Energy 0.392575 Eh
Sum of electronic and zero-point Energies -1312.758443 Eh
Sum of electronic and thermal Energies -1312.730893 Eh
Sum of electronic and thermal Enthalpies -1312.729949 Eh
Sum of electronic and thermal Free Energies -1312.816863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8893 1.8814 -0.0721 4.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1324 -142.6552 -163.1071 -7.9399 5.9090 6.4856

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