GENERAL INFO

Title: 000184094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 5
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: -1011.41895424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3841 0.4505 3.5392 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9240 -150.2496 -144.9434 2.4702 9.6762 6.8515

JOB |

Energies

Energy Value Units
SCF Done: -1011.41888900 Eh
Zero-point correction 0.413166 Eh
Thermal correction to Energy 0.434950 Eh
Thermal correction to Enthalpy 0.435894 Eh
Thermal correction to Gibbs Free Energy 0.359951 Eh
Sum of electronic and zero-point Energies -1011.005723 Eh
Sum of electronic and thermal Energies -1010.983939 Eh
Sum of electronic and thermal Enthalpies -1010.982995 Eh
Sum of electronic and thermal Free Energies -1011.058938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9710 2.8532 -2.6879 4.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2143 -149.1213 -141.2936 12.3184 -7.8757 -3.8129

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