GENERAL INFO

Title: 000037181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 1
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: -921.931681924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0549 -5.0166 1.5528 5.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0619 -125.5127 -132.4980 10.3282 -4.9078 -2.4575

JOB |

Energies

Energy Value Units
SCF Done: -921.931629613 Eh
Zero-point correction 0.391789 Eh
Thermal correction to Energy 0.411296 Eh
Thermal correction to Enthalpy 0.412240 Eh
Thermal correction to Gibbs Free Energy 0.342885 Eh
Sum of electronic and zero-point Energies -921.539841 Eh
Sum of electronic and thermal Energies -921.520334 Eh
Sum of electronic and thermal Enthalpies -921.519390 Eh
Sum of electronic and thermal Free Energies -921.588745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 5.2493 -0.1347 5.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8510 -125.0561 -133.2888 -12.5074 1.8538 -0.2722

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