GENERAL INFO

Title: 000050660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.015149200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3132 -0.5006 -0.7326 0.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3876 -108.0676 -131.7018 -1.6801 2.4192 8.4078

JOB |

Energies

Energy Value Units
SCF Done: -960.015106115 Eh
Zero-point correction 0.472330 Eh
Thermal correction to Energy 0.495954 Eh
Thermal correction to Enthalpy 0.496898 Eh
Thermal correction to Gibbs Free Energy 0.416085 Eh
Sum of electronic and zero-point Energies -959.542776 Eh
Sum of electronic and thermal Energies -959.519152 Eh
Sum of electronic and thermal Enthalpies -959.518208 Eh
Sum of electronic and thermal Free Energies -959.599021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0284 0.6445 -0.8268 1.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2736 -107.7167 -132.1228 -1.2717 -0.3100 -8.0645

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