GENERAL INFO

Title: 000213594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO6
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: -1165.04789368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2596 0.8389 -3.8407 4.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0358 -136.8897 -146.3444 -9.3796 6.1824 -0.1844

JOB |

Energies

Energy Value Units
SCF Done: -1165.04787701 Eh
Zero-point correction 0.353515 Eh
Thermal correction to Energy 0.379586 Eh
Thermal correction to Enthalpy 0.380530 Eh
Thermal correction to Gibbs Free Energy 0.295161 Eh
Sum of electronic and zero-point Energies -1164.694362 Eh
Sum of electronic and thermal Energies -1164.668291 Eh
Sum of electronic and thermal Enthalpies -1164.667347 Eh
Sum of electronic and thermal Free Energies -1164.752716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1923 3.0373 2.5554 4.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4093 -135.1222 -144.3279 13.3636 -1.7749 -5.9068

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