GENERAL INFO

Title: 000095244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -843.438321201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0335 3.1562 -1.8854 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3020 -126.9982 -121.2303 0.2403 0.2086 -0.9119

JOB |

Energies

Energy Value Units
SCF Done: -843.438312704 Eh
Zero-point correction 0.333398 Eh
Thermal correction to Energy 0.352413 Eh
Thermal correction to Enthalpy 0.353357 Eh
Thermal correction to Gibbs Free Energy 0.279115 Eh
Sum of electronic and zero-point Energies -843.104915 Eh
Sum of electronic and thermal Energies -843.085900 Eh
Sum of electronic and thermal Enthalpies -843.084955 Eh
Sum of electronic and thermal Free Energies -843.159198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 3.1448 -1.9044 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3023 -126.4846 -121.3364 -0.1295 0.2674 -0.9419

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