GENERAL INFO

Title: 000282893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO2
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: -944.189607445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5638 1.0882 -2.7317 3.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3305 -121.4351 -139.8942 -0.0888 -24.2492 1.8935

JOB |

Energies

Energy Value Units
SCF Done: -944.189592281 Eh
Zero-point correction 0.425394 Eh
Thermal correction to Energy 0.445309 Eh
Thermal correction to Enthalpy 0.446253 Eh
Thermal correction to Gibbs Free Energy 0.378550 Eh
Sum of electronic and zero-point Energies -943.764198 Eh
Sum of electronic and thermal Energies -943.744284 Eh
Sum of electronic and thermal Enthalpies -943.743340 Eh
Sum of electronic and thermal Free Energies -943.811042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5956 -1.0800 -2.7049 3.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9650 -121.4770 -140.4737 -0.4165 24.7418 -1.8453

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