GENERAL INFO

Title: 000233989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138333
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: -1165.08273068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9055 0.9015 -1.2234 1.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8012 -121.7566 -146.8893 -5.0086 2.5296 7.5955

JOB |

Energies

Energy Value Units
SCF Done: -1165.08274430 Eh
Zero-point correction 0.354624 Eh
Thermal correction to Energy 0.380318 Eh
Thermal correction to Enthalpy 0.381262 Eh
Thermal correction to Gibbs Free Energy 0.295819 Eh
Sum of electronic and zero-point Energies -1164.728121 Eh
Sum of electronic and thermal Energies -1164.702426 Eh
Sum of electronic and thermal Enthalpies -1164.701482 Eh
Sum of electronic and thermal Free Energies -1164.786925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0508 1.1426 -0.8471 1.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2358 -127.8436 -139.2354 -6.8193 2.3911 13.4940

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