GENERAL INFO

Title: 000181760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 3
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: -992.537651851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2902 -1.7561 0.7518 1.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6818 -136.7218 -122.1461 0.1423 -5.1575 -4.5471

JOB |

Energies

Energy Value Units
SCF Done: -992.537629978 Eh
Zero-point correction 0.318886 Eh
Thermal correction to Energy 0.338444 Eh
Thermal correction to Enthalpy 0.339389 Eh
Thermal correction to Gibbs Free Energy 0.269152 Eh
Sum of electronic and zero-point Energies -992.218744 Eh
Sum of electronic and thermal Energies -992.199186 Eh
Sum of electronic and thermal Enthalpies -992.198241 Eh
Sum of electronic and thermal Free Energies -992.268478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1293 -1.9253 0.0926 1.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2429 -129.7240 -128.4840 -2.7626 -3.9120 9.0953

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