GENERAL INFO

Title: 000211322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O3
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: -1072.16774596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4546 0.9086 0.6992 2.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9379 -137.7202 -140.4387 5.6099 -4.0733 2.4690

JOB |

Energies

Energy Value Units
SCF Done: -1072.16772717 Eh
Zero-point correction 0.394126 Eh
Thermal correction to Energy 0.418084 Eh
Thermal correction to Enthalpy 0.419029 Eh
Thermal correction to Gibbs Free Energy 0.337405 Eh
Sum of electronic and zero-point Energies -1071.773601 Eh
Sum of electronic and thermal Energies -1071.749643 Eh
Sum of electronic and thermal Enthalpies -1071.748699 Eh
Sum of electronic and thermal Free Energies -1071.830322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6956 -1.7441 -1.9516 2.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7120 -133.3665 -142.4591 -6.7194 1.4800 3.2133

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