GENERAL INFO

Title: 000275277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO5
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: -1089.91810962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4889 0.4044 -3.7390 4.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7529 -135.4073 -133.5755 -10.9639 -4.6302 -6.0400

JOB |

Energies

Energy Value Units
SCF Done: -1089.91792962 Eh
Zero-point correction 0.357020 Eh
Thermal correction to Energy 0.378386 Eh
Thermal correction to Enthalpy 0.379330 Eh
Thermal correction to Gibbs Free Energy 0.302966 Eh
Sum of electronic and zero-point Energies -1089.560910 Eh
Sum of electronic and thermal Energies -1089.539543 Eh
Sum of electronic and thermal Enthalpies -1089.538599 Eh
Sum of electronic and thermal Free Energies -1089.614964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8284 0.7844 -3.4237 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7020 -134.3405 -136.1125 -9.6811 -5.3731 -7.0510

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