GENERAL INFO

Title: 000064695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -864.438953835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4854 -1.9285 -0.1148 1.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1033 -120.7907 -114.6599 -1.1997 2.9286 2.4757

JOB |

Energies

Energy Value Units
SCF Done: -864.438885128 Eh
Zero-point correction 0.343470 Eh
Thermal correction to Energy 0.361532 Eh
Thermal correction to Enthalpy 0.362476 Eh
Thermal correction to Gibbs Free Energy 0.295710 Eh
Sum of electronic and zero-point Energies -864.095415 Eh
Sum of electronic and thermal Energies -864.077354 Eh
Sum of electronic and thermal Enthalpies -864.076409 Eh
Sum of electronic and thermal Free Energies -864.143175 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4414 -1.8875 0.4593 1.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8904 -118.7574 -116.7528 -0.6324 3.2253 3.7173

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