GENERAL INFO

Title: 000050453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -868.052652909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0544 -0.3734 -1.6310 1.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7970 -119.2758 -121.4818 3.7410 -6.1142 3.5524

JOB |

Energies

Energy Value Units
SCF Done: -868.052543976 Eh
Zero-point correction 0.406464 Eh
Thermal correction to Energy 0.427793 Eh
Thermal correction to Enthalpy 0.428737 Eh
Thermal correction to Gibbs Free Energy 0.353285 Eh
Sum of electronic and zero-point Energies -867.646080 Eh
Sum of electronic and thermal Energies -867.624751 Eh
Sum of electronic and thermal Enthalpies -867.623807 Eh
Sum of electronic and thermal Free Energies -867.699259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0480 -0.6238 1.5568 1.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1237 -118.2043 -121.7859 -2.6215 -7.0357 -2.4755

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