GENERAL INFO

Title: 000206865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28NO3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1019.69272750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0311 0.2997 -0.9111 18.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
22.4521 -118.7874 -130.5686 -28.9368 5.3025 -1.2677

JOB |

Energies

Energy Value Units
SCF Done: -1019.69261553 Eh
Zero-point correction 0.441389 Eh
Thermal correction to Energy 0.463771 Eh
Thermal correction to Enthalpy 0.464715 Eh
Thermal correction to Gibbs Free Energy 0.388557 Eh
Sum of electronic and zero-point Energies -1019.251227 Eh
Sum of electronic and thermal Energies -1019.228845 Eh
Sum of electronic and thermal Enthalpies -1019.227901 Eh
Sum of electronic and thermal Free Energies -1019.304059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2561 0.4195 0.9265 17.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
16.8858 -118.9448 -130.5126 29.1107 2.6157 0.1182

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