GENERAL INFO

Title: 000263874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3
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: -706.929965930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1772 -4.2387 -0.4225 4.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1186 -109.0165 -97.2095 3.3531 -2.3430 -3.4953

JOB |

Energies

Energy Value Units
SCF Done: -706.929929375 Eh
Zero-point correction 0.284900 Eh
Thermal correction to Energy 0.298415 Eh
Thermal correction to Enthalpy 0.299359 Eh
Thermal correction to Gibbs Free Energy 0.242408 Eh
Sum of electronic and zero-point Energies -706.645030 Eh
Sum of electronic and thermal Energies -706.631514 Eh
Sum of electronic and thermal Enthalpies -706.630570 Eh
Sum of electronic and thermal Free Energies -706.687522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5136 4.2319 0.0338 4.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6272 -109.1827 -96.5530 3.7957 2.5795 2.0393

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