GENERAL INFO

Title: 000259033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O
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: -925.461292458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6160 0.5163 2.3492 4.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4470 -130.5042 -144.1033 -3.8882 5.0841 6.1757

JOB |

Energies

Energy Value Units
SCF Done: -925.461208400 Eh
Zero-point correction 0.457004 Eh
Thermal correction to Energy 0.478512 Eh
Thermal correction to Enthalpy 0.479456 Eh
Thermal correction to Gibbs Free Energy 0.404708 Eh
Sum of electronic and zero-point Energies -925.004205 Eh
Sum of electronic and thermal Energies -924.982697 Eh
Sum of electronic and thermal Enthalpies -924.981752 Eh
Sum of electronic and thermal Free Energies -925.056501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6125 1.7895 -1.6155 4.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3563 -129.3049 -145.0000 0.1905 5.1266 4.8096

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