GENERAL INFO

Title: 000115987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 O 1
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: -892.694917952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1660 -0.9982 -0.9327 5.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0716 -125.0904 -116.3108 -10.8024 4.0683 -4.3794

JOB |

Energies

Energy Value Units
SCF Done: -892.694921745 Eh
Zero-point correction 0.316932 Eh
Thermal correction to Energy 0.337257 Eh
Thermal correction to Enthalpy 0.338201 Eh
Thermal correction to Gibbs Free Energy 0.266798 Eh
Sum of electronic and zero-point Energies -892.377989 Eh
Sum of electronic and thermal Energies -892.357665 Eh
Sum of electronic and thermal Enthalpies -892.356721 Eh
Sum of electronic and thermal Free Energies -892.428123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1327 -0.5615 1.3780 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5191 -123.5752 -119.6481 9.3926 0.9266 5.5764

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