GENERAL INFO

Title: 000213865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128266
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: -782.143584684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8781 5.5807 -0.5253 6.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6562 -93.3528 -107.3054 -16.5112 -0.2557 -2.2752

JOB |

Energies

Energy Value Units
SCF Done: -782.143606248 Eh
Zero-point correction 0.288714 Eh
Thermal correction to Energy 0.304784 Eh
Thermal correction to Enthalpy 0.305728 Eh
Thermal correction to Gibbs Free Energy 0.245095 Eh
Sum of electronic and zero-point Energies -781.854892 Eh
Sum of electronic and thermal Energies -781.838822 Eh
Sum of electronic and thermal Enthalpies -781.837878 Eh
Sum of electronic and thermal Free Energies -781.898511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4353 -5.7662 0.7318 6.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5050 -96.6391 -107.8881 -18.0025 4.0468 0.2888

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