GENERAL INFO

Title: 000040375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25735
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: -923.291946716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1766 -0.0006 1.5202 1.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3198 -122.7548 -125.8407 -3.3333 3.6983 -1.9330

JOB |

Energies

Energy Value Units
SCF Done: -923.291952594 Eh
Zero-point correction 0.421618 Eh
Thermal correction to Energy 0.445587 Eh
Thermal correction to Enthalpy 0.446531 Eh
Thermal correction to Gibbs Free Energy 0.364580 Eh
Sum of electronic and zero-point Energies -922.870335 Eh
Sum of electronic and thermal Energies -922.846366 Eh
Sum of electronic and thermal Enthalpies -922.845422 Eh
Sum of electronic and thermal Free Energies -922.927373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2003 -0.0534 -1.5166 1.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1286 -122.7778 -126.2106 3.4288 3.2171 1.6976

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