GENERAL INFO

Title: 000280350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O
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: -729.283300043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0589 3.6618 -0.3055 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7252 -99.2158 -106.1981 -1.2951 2.4160 -2.2643

JOB |

Energies

Energy Value Units
SCF Done: -729.283048194 Eh
Zero-point correction 0.316176 Eh
Thermal correction to Energy 0.332213 Eh
Thermal correction to Enthalpy 0.333157 Eh
Thermal correction to Gibbs Free Energy 0.271020 Eh
Sum of electronic and zero-point Energies -728.966873 Eh
Sum of electronic and thermal Energies -728.950835 Eh
Sum of electronic and thermal Enthalpies -728.949891 Eh
Sum of electronic and thermal Free Energies -729.012028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0879 3.6490 0.2542 4.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2574 -98.8277 -106.7332 -1.0205 2.1863 -1.1312

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