GENERAL INFO

Title: 000273412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO6
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: -1163.84462574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8688 0.5444 2.4861 4.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0480 -138.8712 -136.2573 8.9145 12.7784 11.4154

JOB |

Energies

Energy Value Units
SCF Done: -1163.84473380 Eh
Zero-point correction 0.337839 Eh
Thermal correction to Energy 0.359025 Eh
Thermal correction to Enthalpy 0.359969 Eh
Thermal correction to Gibbs Free Energy 0.287065 Eh
Sum of electronic and zero-point Energies -1163.506895 Eh
Sum of electronic and thermal Energies -1163.485709 Eh
Sum of electronic and thermal Enthalpies -1163.484765 Eh
Sum of electronic and thermal Free Energies -1163.557669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9486 -1.1581 -2.1248 4.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2493 -132.9843 -140.7614 -11.5304 -9.5772 11.1772

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