GENERAL INFO

Title: 000246818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34N2O2
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: -1003.06536475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -7.5607 -0.0240 7.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1308 -153.3249 -140.4972 0.0321 -4.7608 -0.0311

JOB |

Energies

Energy Value Units
SCF Done: -1003.06536517 Eh
Zero-point correction 0.506792 Eh
Thermal correction to Energy 0.531925 Eh
Thermal correction to Enthalpy 0.532869 Eh
Thermal correction to Gibbs Free Energy 0.445894 Eh
Sum of electronic and zero-point Energies -1002.558574 Eh
Sum of electronic and thermal Energies -1002.533440 Eh
Sum of electronic and thermal Enthalpies -1002.532496 Eh
Sum of electronic and thermal Free Energies -1002.619471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 7.5607 -0.0027 7.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1544 -153.8657 -140.4734 0.0065 4.8699 0.0069

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