GENERAL INFO

Title: 000006857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 1
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: -845.786466791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1396 0.3361 -0.7657 0.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0303 -113.1765 -125.2823 -0.8448 -4.1682 -0.7774

JOB |

Energies

Energy Value Units
SCF Done: -845.786453189 Eh
Zero-point correction 0.374811 Eh
Thermal correction to Energy 0.395908 Eh
Thermal correction to Enthalpy 0.396853 Eh
Thermal correction to Gibbs Free Energy 0.321303 Eh
Sum of electronic and zero-point Energies -845.411642 Eh
Sum of electronic and thermal Energies -845.390545 Eh
Sum of electronic and thermal Enthalpies -845.389601 Eh
Sum of electronic and thermal Free Energies -845.465150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1547 -0.3359 0.7628 0.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6781 -113.1585 -125.6257 0.2640 2.9803 -1.2625

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