GENERAL INFO

Title: 000278305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O
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: -921.874465334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5729 -1.2535 -1.0675 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0864 -123.3660 -129.3776 1.9233 -8.7784 -1.8470

JOB |

Energies

Energy Value Units
SCF Done: -921.874457645 Eh
Zero-point correction 0.389701 Eh
Thermal correction to Energy 0.410031 Eh
Thermal correction to Enthalpy 0.410975 Eh
Thermal correction to Gibbs Free Energy 0.337308 Eh
Sum of electronic and zero-point Energies -921.484756 Eh
Sum of electronic and thermal Energies -921.464427 Eh
Sum of electronic and thermal Enthalpies -921.463482 Eh
Sum of electronic and thermal Free Energies -921.537149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5756 -1.2100 1.1151 1.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0829 -123.4222 -129.5404 -2.2679 -8.6487 1.7225

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