GENERAL INFO

Title: 000154902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -761.039562702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0012 -0.0070 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1557 -114.3926 -94.8466 -0.4225 2.1532 -0.4497

JOB |

Energies

Energy Value Units
SCF Done: -761.039562607 Eh
Zero-point correction 0.274659 Eh
Thermal correction to Energy 0.291900 Eh
Thermal correction to Enthalpy 0.292844 Eh
Thermal correction to Gibbs Free Energy 0.228771 Eh
Sum of electronic and zero-point Energies -760.764904 Eh
Sum of electronic and thermal Energies -760.747663 Eh
Sum of electronic and thermal Enthalpies -760.746718 Eh
Sum of electronic and thermal Free Energies -760.810792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0070 0.0013 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1427 -94.8483 -114.4048 1.9880 -0.0452 0.0099

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