GENERAL INFO

Title: 000135013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.313302935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5669 0.9618 0.6075 1.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9638 -102.9229 -103.9943 -3.8833 1.8269 3.2083

JOB |

Energies

Energy Value Units
SCF Done: -762.313317522 Eh
Zero-point correction 0.298878 Eh
Thermal correction to Energy 0.316345 Eh
Thermal correction to Enthalpy 0.317289 Eh
Thermal correction to Gibbs Free Energy 0.253350 Eh
Sum of electronic and zero-point Energies -762.014440 Eh
Sum of electronic and thermal Energies -761.996973 Eh
Sum of electronic and thermal Enthalpies -761.996029 Eh
Sum of electronic and thermal Free Energies -762.059967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5040 -1.1595 -0.3802 1.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7037 -102.8466 -104.8520 2.1999 -0.7150 3.4523

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