GENERAL INFO

Title: 000213403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2
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: -864.416209409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8241 2.6211 -0.8247 2.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0338 -110.7290 -118.7944 -0.4247 -0.9765 -0.5428

JOB |

Energies

Energy Value Units
SCF Done: -864.416141240 Eh
Zero-point correction 0.339351 Eh
Thermal correction to Energy 0.358629 Eh
Thermal correction to Enthalpy 0.359573 Eh
Thermal correction to Gibbs Free Energy 0.289821 Eh
Sum of electronic and zero-point Energies -864.076790 Eh
Sum of electronic and thermal Energies -864.057512 Eh
Sum of electronic and thermal Enthalpies -864.056568 Eh
Sum of electronic and thermal Free Energies -864.126320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8313 -0.3401 -0.3140 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0468 -108.5521 -118.4970 0.1668 -1.1754 -1.8155

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