GENERAL INFO

Title: 000215829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO3
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: -1019.28521106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3644 3.1624 3.6973 5.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6010 -142.5099 -142.9879 9.3455 0.8927 0.4249

JOB |

Energies

Energy Value Units
SCF Done: -1019.28519090 Eh
Zero-point correction 0.426528 Eh
Thermal correction to Energy 0.449188 Eh
Thermal correction to Enthalpy 0.450132 Eh
Thermal correction to Gibbs Free Energy 0.372817 Eh
Sum of electronic and zero-point Energies -1018.858663 Eh
Sum of electronic and thermal Energies -1018.836003 Eh
Sum of electronic and thermal Enthalpies -1018.835059 Eh
Sum of electronic and thermal Free Energies -1018.912374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3465 3.4407 3.4472 5.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4164 -142.8149 -143.2731 9.2398 0.5386 0.2499

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