GENERAL INFO

Title: 000001881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -855.669786905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8734 -1.7407 -0.2756 4.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9869 -106.8333 -124.3431 3.7435 0.2960 1.6756

JOB |

Energies

Energy Value Units
SCF Done: -855.669793842 Eh
Zero-point correction 0.321966 Eh
Thermal correction to Energy 0.341009 Eh
Thermal correction to Enthalpy 0.341953 Eh
Thermal correction to Gibbs Free Energy 0.274029 Eh
Sum of electronic and zero-point Energies -855.347828 Eh
Sum of electronic and thermal Energies -855.328785 Eh
Sum of electronic and thermal Enthalpies -855.327841 Eh
Sum of electronic and thermal Free Energies -855.395765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8435 1.8230 0.1159 4.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6933 -106.8540 -124.5041 -3.8288 0.0095 0.0063

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