GENERAL INFO

Title: 000057722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -943.146158131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 1.0788 -0.6352 1.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8070 -121.4140 -127.7158 -3.0635 3.1683 2.0696

JOB |

Energies

Energy Value Units
SCF Done: -943.146190604 Eh
Zero-point correction 0.410309 Eh
Thermal correction to Energy 0.433598 Eh
Thermal correction to Enthalpy 0.434542 Eh
Thermal correction to Gibbs Free Energy 0.353930 Eh
Sum of electronic and zero-point Energies -942.735881 Eh
Sum of electronic and thermal Energies -942.712593 Eh
Sum of electronic and thermal Enthalpies -942.711649 Eh
Sum of electronic and thermal Free Energies -942.792260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 1.0416 0.6945 1.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7990 -121.1662 -127.9748 2.6381 3.1458 -1.7139

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