GENERAL INFO

Title: 000057712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35812
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: -943.150960659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0509 0.5023 0.4865 0.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6876 -122.4249 -126.1501 -2.4586 1.4308 -0.3301

JOB |

Energies

Energy Value Units
SCF Done: -943.150950208 Eh
Zero-point correction 0.408885 Eh
Thermal correction to Energy 0.432853 Eh
Thermal correction to Enthalpy 0.433797 Eh
Thermal correction to Gibbs Free Energy 0.350095 Eh
Sum of electronic and zero-point Energies -942.742065 Eh
Sum of electronic and thermal Energies -942.718097 Eh
Sum of electronic and thermal Enthalpies -942.717153 Eh
Sum of electronic and thermal Free Energies -942.800855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 0.4548 -0.5310 0.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5132 -122.5135 -126.2677 2.5494 0.8648 -0.0725

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