GENERAL INFO

Title: 000257060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N4O2
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: -915.024837086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7982 6.4167 -1.0431 6.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7891 -115.7503 -120.3364 -0.7496 -1.6669 7.2388

JOB |

Energies

Energy Value Units
SCF Done: -915.024794072 Eh
Zero-point correction 0.353322 Eh
Thermal correction to Energy 0.374411 Eh
Thermal correction to Enthalpy 0.375356 Eh
Thermal correction to Gibbs Free Energy 0.303600 Eh
Sum of electronic and zero-point Energies -914.671472 Eh
Sum of electronic and thermal Energies -914.650383 Eh
Sum of electronic and thermal Enthalpies -914.649438 Eh
Sum of electronic and thermal Free Energies -914.721194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6800 5.8997 0.9565 6.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3313 -113.8930 -120.2365 0.0884 -3.6412 -6.5426

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