GENERAL INFO

Title: 000298043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO2
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: -943.011072872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6085 -1.2894 1.9421 2.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3545 -137.5536 -130.0789 0.4287 0.2732 -2.9833

JOB |

Energies

Energy Value Units
SCF Done: -943.011112111 Eh
Zero-point correction 0.398245 Eh
Thermal correction to Energy 0.420780 Eh
Thermal correction to Enthalpy 0.421724 Eh
Thermal correction to Gibbs Free Energy 0.343407 Eh
Sum of electronic and zero-point Energies -942.612867 Eh
Sum of electronic and thermal Energies -942.590332 Eh
Sum of electronic and thermal Enthalpies -942.589388 Eh
Sum of electronic and thermal Free Energies -942.667705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6903 0.6895 2.2029 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3669 -135.7221 -129.3311 7.8908 -1.3678 0.6720

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