GENERAL INFO

Title: 000038997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24630
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: -921.900248111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9045 0.7704 -0.1316 3.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3404 -124.1582 -137.0268 7.3118 1.2085 3.9373

JOB |

Energies

Energy Value Units
SCF Done: -921.900220157 Eh
Zero-point correction 0.387868 Eh
Thermal correction to Energy 0.409449 Eh
Thermal correction to Enthalpy 0.410393 Eh
Thermal correction to Gibbs Free Energy 0.335274 Eh
Sum of electronic and zero-point Energies -921.512352 Eh
Sum of electronic and thermal Energies -921.490771 Eh
Sum of electronic and thermal Enthalpies -921.489827 Eh
Sum of electronic and thermal Free Energies -921.564946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6632 1.5437 -0.2306 3.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7977 -120.8233 -137.7462 6.0466 -0.0187 2.4991

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