GENERAL INFO

Title: 000293823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O
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: -782.168717820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6605 -0.7009 -1.0971 4.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9533 -108.5207 -109.2938 6.4636 -14.0981 -1.3479

JOB |

Energies

Energy Value Units
SCF Done: -782.168699237 Eh
Zero-point correction 0.287466 Eh
Thermal correction to Energy 0.304607 Eh
Thermal correction to Enthalpy 0.305551 Eh
Thermal correction to Gibbs Free Energy 0.238193 Eh
Sum of electronic and zero-point Energies -781.881233 Eh
Sum of electronic and thermal Energies -781.864092 Eh
Sum of electronic and thermal Enthalpies -781.863148 Eh
Sum of electronic and thermal Free Energies -781.930506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6704 -0.5026 1.1628 4.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5536 -108.0610 -109.9530 -8.7467 -12.2791 1.0915

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