GENERAL INFO

Title: 000057716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 3
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: -903.895240005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 0.0840 0.3118 0.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3149 -116.3230 -119.8694 -1.0608 1.9978 -0.0594

JOB |

Energies

Energy Value Units
SCF Done: -903.895204940 Eh
Zero-point correction 0.381781 Eh
Thermal correction to Energy 0.402947 Eh
Thermal correction to Enthalpy 0.403892 Eh
Thermal correction to Gibbs Free Energy 0.329430 Eh
Sum of electronic and zero-point Energies -903.513424 Eh
Sum of electronic and thermal Energies -903.492257 Eh
Sum of electronic and thermal Enthalpies -903.491313 Eh
Sum of electronic and thermal Free Energies -903.565775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 0.0509 -0.3138 0.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3117 -116.3469 -119.9394 1.2579 1.6124 -0.3569

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