GENERAL INFO

Title: 000032532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -920.852204551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6215 -2.2981 1.4606 7.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6695 -124.8963 -125.0036 7.8641 -7.1360 -0.9629

JOB |

Energies

Energy Value Units
SCF Done: -920.852113320 Eh
Zero-point correction 0.380240 Eh
Thermal correction to Energy 0.399578 Eh
Thermal correction to Enthalpy 0.400522 Eh
Thermal correction to Gibbs Free Energy 0.332705 Eh
Sum of electronic and zero-point Energies -920.471873 Eh
Sum of electronic and thermal Energies -920.452536 Eh
Sum of electronic and thermal Enthalpies -920.451591 Eh
Sum of electronic and thermal Free Energies -920.519408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6645 -2.6098 0.1681 7.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9773 -123.5799 -125.9143 -10.1151 -1.3186 0.1110

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