GENERAL INFO

Title: 000291769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO6
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: -1206.75507577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0765 0.1953 2.0866 2.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9883 -146.1673 -149.8072 -6.9541 -2.6753 -0.3638

JOB |

Energies

Energy Value Units
SCF Done: -1206.75515144 Eh
Zero-point correction 0.426415 Eh
Thermal correction to Energy 0.455514 Eh
Thermal correction to Enthalpy 0.456458 Eh
Thermal correction to Gibbs Free Energy 0.363249 Eh
Sum of electronic and zero-point Energies -1206.328737 Eh
Sum of electronic and thermal Energies -1206.299637 Eh
Sum of electronic and thermal Enthalpies -1206.298693 Eh
Sum of electronic and thermal Free Energies -1206.391902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2000 -0.4511 -1.9134 2.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2537 -143.3143 -150.8363 11.1887 -0.0489 -0.7945

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