GENERAL INFO

Title: 000058517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -941.901164608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7392 3.5663 -1.6952 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5405 -122.1058 -127.5809 -0.2099 -0.7885 4.6431

JOB |

Energies

Energy Value Units
SCF Done: -941.901167808 Eh
Zero-point correction 0.387396 Eh
Thermal correction to Energy 0.410186 Eh
Thermal correction to Enthalpy 0.411130 Eh
Thermal correction to Gibbs Free Energy 0.332816 Eh
Sum of electronic and zero-point Energies -941.513772 Eh
Sum of electronic and thermal Energies -941.490982 Eh
Sum of electronic and thermal Enthalpies -941.490038 Eh
Sum of electronic and thermal Free Energies -941.568352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7691 3.4891 -1.8197 4.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6096 -121.6520 -127.9803 -0.2962 -0.9273 4.4994

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