GENERAL INFO

Title: 000246021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O
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: -860.592486945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0614 4.0363 -0.9993 5.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8770 -118.3182 -120.7850 -1.6712 -1.0606 5.1773

JOB |

Energies

Energy Value Units
SCF Done: -860.592437898 Eh
Zero-point correction 0.339853 Eh
Thermal correction to Energy 0.360004 Eh
Thermal correction to Enthalpy 0.360948 Eh
Thermal correction to Gibbs Free Energy 0.289298 Eh
Sum of electronic and zero-point Energies -860.252584 Eh
Sum of electronic and thermal Energies -860.232434 Eh
Sum of electronic and thermal Enthalpies -860.231490 Eh
Sum of electronic and thermal Free Energies -860.303140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3567 3.6680 1.1618 5.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6128 -118.4361 -121.1888 1.9249 -1.9250 -5.1915

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