GENERAL INFO

Title: 000269118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5
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: -931.740522525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3770 1.8309 0.0788 2.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2935 -132.8511 -124.9121 -6.5280 -2.7580 2.1263

JOB |

Energies

Energy Value Units
SCF Done: -931.740450204 Eh
Zero-point correction 0.336361 Eh
Thermal correction to Energy 0.354788 Eh
Thermal correction to Enthalpy 0.355732 Eh
Thermal correction to Gibbs Free Energy 0.285613 Eh
Sum of electronic and zero-point Energies -931.404089 Eh
Sum of electronic and thermal Energies -931.385662 Eh
Sum of electronic and thermal Enthalpies -931.384718 Eh
Sum of electronic and thermal Free Energies -931.454837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4185 -1.7631 -0.3663 2.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2933 -131.7775 -126.4042 -6.1163 1.2089 -3.7723

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