GENERAL INFO

Title: 000215667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127263
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: -921.945554029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7883 0.4154 -3.2307 4.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7421 -119.0720 -140.9469 -2.8240 -1.1730 -9.2679

JOB |

Energies

Energy Value Units
SCF Done: -921.945522446 Eh
Zero-point correction 0.390334 Eh
Thermal correction to Energy 0.411131 Eh
Thermal correction to Enthalpy 0.412076 Eh
Thermal correction to Gibbs Free Energy 0.337797 Eh
Sum of electronic and zero-point Energies -921.555188 Eh
Sum of electronic and thermal Energies -921.534391 Eh
Sum of electronic and thermal Enthalpies -921.533447 Eh
Sum of electronic and thermal Free Energies -921.607725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8491 -0.0363 -3.2045 4.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7651 -116.8173 -142.4387 -0.3536 2.4732 6.9867

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