GENERAL INFO

Title: 000218537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129451
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: -867.856443374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1991 -3.5403 0.0821 3.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7728 -127.5924 -128.4756 -0.9276 -4.2738 8.2391

JOB |

Energies

Energy Value Units
SCF Done: -867.856451925 Eh
Zero-point correction 0.394179 Eh
Thermal correction to Energy 0.415638 Eh
Thermal correction to Enthalpy 0.416582 Eh
Thermal correction to Gibbs Free Energy 0.340001 Eh
Sum of electronic and zero-point Energies -867.462273 Eh
Sum of electronic and thermal Energies -867.440814 Eh
Sum of electronic and thermal Enthalpies -867.439870 Eh
Sum of electronic and thermal Free Energies -867.516451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1134 3.5230 -0.3951 3.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6941 -126.4268 -129.9000 -0.2299 4.5868 8.0704

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