GENERAL INFO

Title: 000093998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: -996.113074341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4365 -0.5144 0.9967 1.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4698 -143.7221 -138.7339 -12.8206 17.4487 7.2556

JOB |

Energies

Energy Value Units
SCF Done: -996.112996385 Eh
Zero-point correction 0.382662 Eh
Thermal correction to Energy 0.406093 Eh
Thermal correction to Enthalpy 0.407037 Eh
Thermal correction to Gibbs Free Energy 0.325804 Eh
Sum of electronic and zero-point Energies -995.730334 Eh
Sum of electronic and thermal Energies -995.706904 Eh
Sum of electronic and thermal Enthalpies -995.705959 Eh
Sum of electronic and thermal Free Energies -995.787192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4932 -1.0245 0.3941 1.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9722 -146.7309 -133.1220 -22.5681 5.6454 -2.8459

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