GENERAL INFO

Title: 000231336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4
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: -761.111121920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3788 1.0280 0.8822 1.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9434 -95.9607 -100.7065 -0.5921 0.9847 2.4720

JOB |

Energies

Energy Value Units
SCF Done: -761.111161222 Eh
Zero-point correction 0.279227 Eh
Thermal correction to Energy 0.294832 Eh
Thermal correction to Enthalpy 0.295776 Eh
Thermal correction to Gibbs Free Energy 0.234213 Eh
Sum of electronic and zero-point Energies -760.831934 Eh
Sum of electronic and thermal Energies -760.816329 Eh
Sum of electronic and thermal Enthalpies -760.815385 Eh
Sum of electronic and thermal Free Energies -760.876948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3157 -1.2725 -0.6210 1.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6543 -95.4175 -101.4723 1.0154 -1.1300 1.7148

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