GENERAL INFO

Title: 000191437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115189
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: -992.528074132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2420 0.0056 -3.7530 5.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1841 -128.0152 -127.6458 -14.9324 6.2187 -1.2806

JOB |

Energies

Energy Value Units
SCF Done: -992.527950943 Eh
Zero-point correction 0.317406 Eh
Thermal correction to Energy 0.338202 Eh
Thermal correction to Enthalpy 0.339146 Eh
Thermal correction to Gibbs Free Energy 0.262798 Eh
Sum of electronic and zero-point Energies -992.210545 Eh
Sum of electronic and thermal Energies -992.189749 Eh
Sum of electronic and thermal Enthalpies -992.188804 Eh
Sum of electronic and thermal Free Energies -992.265153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4307 -0.4162 3.5060 5.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6806 -135.3001 -130.4217 -4.7893 0.9537 4.2580

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