GENERAL INFO

Title: 000205703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.298614526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2226 -0.7550 0.7051 1.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9252 -105.8994 -114.3561 -9.3223 9.8562 0.4012

JOB |

Energies

Energy Value Units
SCF Done: -789.298582816 Eh
Zero-point correction 0.341049 Eh
Thermal correction to Energy 0.357805 Eh
Thermal correction to Enthalpy 0.358749 Eh
Thermal correction to Gibbs Free Energy 0.294460 Eh
Sum of electronic and zero-point Energies -788.957534 Eh
Sum of electronic and thermal Energies -788.940778 Eh
Sum of electronic and thermal Enthalpies -788.939834 Eh
Sum of electronic and thermal Free Energies -789.004123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2359 -0.7604 -0.6754 1.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6600 -105.5857 -114.3639 9.2023 9.3312 -0.6114

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