GENERAL INFO

Title: 000057309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36020
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: -903.893028427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4942 5.1449 1.0345 5.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5801 -121.6432 -122.3647 11.5362 3.2734 2.8650

JOB |

Energies

Energy Value Units
SCF Done: -903.892999966 Eh
Zero-point correction 0.379452 Eh
Thermal correction to Energy 0.403096 Eh
Thermal correction to Enthalpy 0.404040 Eh
Thermal correction to Gibbs Free Energy 0.322729 Eh
Sum of electronic and zero-point Energies -903.513548 Eh
Sum of electronic and thermal Energies -903.489904 Eh
Sum of electronic and thermal Enthalpies -903.488960 Eh
Sum of electronic and thermal Free Energies -903.570271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9957 4.9992 -0.8927 5.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8401 -123.5490 -122.3658 -9.2910 3.2443 -2.9913

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