GENERAL INFO

Title: 000208467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 2
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: -923.328615299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3510 -0.9132 -3.6228 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7428 -124.7464 -128.2338 -2.9762 -13.0489 -7.1201

JOB |

Energies

Energy Value Units
SCF Done: -923.328467825 Eh
Zero-point correction 0.422576 Eh
Thermal correction to Energy 0.445903 Eh
Thermal correction to Enthalpy 0.446847 Eh
Thermal correction to Gibbs Free Energy 0.367584 Eh
Sum of electronic and zero-point Energies -922.905892 Eh
Sum of electronic and thermal Energies -922.882565 Eh
Sum of electronic and thermal Enthalpies -922.881620 Eh
Sum of electronic and thermal Free Energies -922.960883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2198 3.1597 1.6173 3.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1115 -136.5306 -126.1369 -7.6745 -1.3808 -6.6934

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