GENERAL INFO

Title: 000220853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO3
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: -1018.11674946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9259 -0.4550 -1.3197 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3070 -141.2766 -139.8389 8.8836 2.2146 -4.2137

JOB |

Energies

Energy Value Units
SCF Done: -1018.11674470 Eh
Zero-point correction 0.400725 Eh
Thermal correction to Energy 0.425116 Eh
Thermal correction to Enthalpy 0.426061 Eh
Thermal correction to Gibbs Free Energy 0.343157 Eh
Sum of electronic and zero-point Energies -1017.716020 Eh
Sum of electronic and thermal Energies -1017.691628 Eh
Sum of electronic and thermal Enthalpies -1017.690684 Eh
Sum of electronic and thermal Free Energies -1017.773588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9190 -0.4342 1.3366 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8965 -140.9834 -139.8310 -9.4169 2.3920 4.2293

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