GENERAL INFO

Title: 000105898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -865.654392690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0167 -0.9158 -0.7370 1.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7755 -118.1850 -111.8741 -9.6448 -1.5109 5.5888

JOB |

Energies

Energy Value Units
SCF Done: -865.654397501 Eh
Zero-point correction 0.360837 Eh
Thermal correction to Energy 0.382487 Eh
Thermal correction to Enthalpy 0.383431 Eh
Thermal correction to Gibbs Free Energy 0.308053 Eh
Sum of electronic and zero-point Energies -865.293560 Eh
Sum of electronic and thermal Energies -865.271911 Eh
Sum of electronic and thermal Enthalpies -865.270966 Eh
Sum of electronic and thermal Free Energies -865.346345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1513 0.7861 0.8606 1.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7718 -122.3409 -110.8828 8.0426 3.6234 3.3592

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