GENERAL INFO

Title: 000281041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N4
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: -840.714762970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5447 1.4369 -2.7670 4.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6502 -120.3799 -124.7265 1.4283 1.0474 6.0792

JOB |

Energies

Energy Value Units
SCF Done: -840.714633344 Eh
Zero-point correction 0.357301 Eh
Thermal correction to Energy 0.374364 Eh
Thermal correction to Enthalpy 0.375308 Eh
Thermal correction to Gibbs Free Energy 0.312356 Eh
Sum of electronic and zero-point Energies -840.357332 Eh
Sum of electronic and thermal Energies -840.340269 Eh
Sum of electronic and thermal Enthalpies -840.339325 Eh
Sum of electronic and thermal Free Energies -840.402277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6079 -1.1708 2.8327 4.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9057 -119.9537 -124.8204 -2.5005 -0.2898 6.2019

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