GENERAL INFO

Title: 000232946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O
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: -784.487655814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7913 7.4142 1.5669 7.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2992 -116.5572 -109.7509 -11.9825 -9.0852 -5.4097

JOB |

Energies

Energy Value Units
SCF Done: -784.487703601 Eh
Zero-point correction 0.328531 Eh
Thermal correction to Energy 0.348397 Eh
Thermal correction to Enthalpy 0.349341 Eh
Thermal correction to Gibbs Free Energy 0.276251 Eh
Sum of electronic and zero-point Energies -784.159172 Eh
Sum of electronic and thermal Energies -784.139307 Eh
Sum of electronic and thermal Enthalpies -784.138362 Eh
Sum of electronic and thermal Free Energies -784.211453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0702 -7.6185 -0.0651 7.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7878 -115.2315 -107.8156 -18.0603 6.6078 2.6803

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