GENERAL INFO

Title: 000030293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20934
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: -868.012563783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2938 2.1813 1.5127 2.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9631 -120.6738 -125.1854 -1.8938 1.2049 -0.6826

JOB |

Energies

Energy Value Units
SCF Done: -868.012558668 Eh
Zero-point correction 0.404854 Eh
Thermal correction to Energy 0.428013 Eh
Thermal correction to Enthalpy 0.428957 Eh
Thermal correction to Gibbs Free Energy 0.348615 Eh
Sum of electronic and zero-point Energies -867.607705 Eh
Sum of electronic and thermal Energies -867.584545 Eh
Sum of electronic and thermal Enthalpies -867.583601 Eh
Sum of electronic and thermal Free Energies -867.663944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0005 1.9538 -1.5214 2.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0759 -116.5320 -125.6111 6.5402 0.3061 0.6386

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