GENERAL INFO

Title: 000214016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO
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: -867.800463015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7871 1.2305 0.8040 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2130 -117.0882 -127.4239 7.3952 -3.7021 -0.2085

JOB |

Energies

Energy Value Units
SCF Done: -867.800400408 Eh
Zero-point correction 0.396574 Eh
Thermal correction to Energy 0.416026 Eh
Thermal correction to Enthalpy 0.416970 Eh
Thermal correction to Gibbs Free Energy 0.347490 Eh
Sum of electronic and zero-point Energies -867.403827 Eh
Sum of electronic and thermal Energies -867.384375 Eh
Sum of electronic and thermal Enthalpies -867.383431 Eh
Sum of electronic and thermal Free Energies -867.452910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8789 -1.1118 -0.8784 1.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1920 -116.7244 -127.6875 -6.8528 3.5322 1.0380

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