GENERAL INFO

Title: 000299591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187938
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: -782.134351493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8762 -1.0012 -2.4038 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5808 -119.1634 -103.4821 -6.9271 -2.1380 -7.4770

JOB |

Energies

Energy Value Units
SCF Done: -782.134347589 Eh
Zero-point correction 0.285983 Eh
Thermal correction to Energy 0.303335 Eh
Thermal correction to Enthalpy 0.304279 Eh
Thermal correction to Gibbs Free Energy 0.239193 Eh
Sum of electronic and zero-point Energies -781.848365 Eh
Sum of electronic and thermal Energies -781.831013 Eh
Sum of electronic and thermal Enthalpies -781.830069 Eh
Sum of electronic and thermal Free Energies -781.895154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0029 -0.4822 2.4626 3.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3252 -116.3916 -107.9397 4.6029 -1.1424 10.2683

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