GENERAL INFO

Title: 000246255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O
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: -923.082117275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 0.3770 -0.1045 0.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3651 -129.9344 -127.7059 2.0215 2.2592 -5.1430

JOB |

Energies

Energy Value Units
SCF Done: -923.081996217 Eh
Zero-point correction 0.407825 Eh
Thermal correction to Energy 0.430738 Eh
Thermal correction to Enthalpy 0.431683 Eh
Thermal correction to Gibbs Free Energy 0.352061 Eh
Sum of electronic and zero-point Energies -922.674171 Eh
Sum of electronic and thermal Energies -922.651258 Eh
Sum of electronic and thermal Enthalpies -922.650314 Eh
Sum of electronic and thermal Free Energies -922.729936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6387 -0.5089 0.0543 0.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7363 -127.8435 -129.2195 -1.4871 -3.3906 -4.7435

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