GENERAL INFO

Title: 000232078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO4
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: -1015.89910566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4058 1.0420 -0.6490 5.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3273 -132.1311 -135.8308 7.2464 8.5526 -2.5208

JOB |

Energies

Energy Value Units
SCF Done: -1015.89901262 Eh
Zero-point correction 0.371352 Eh
Thermal correction to Energy 0.393380 Eh
Thermal correction to Enthalpy 0.394324 Eh
Thermal correction to Gibbs Free Energy 0.317649 Eh
Sum of electronic and zero-point Energies -1015.527661 Eh
Sum of electronic and thermal Energies -1015.505633 Eh
Sum of electronic and thermal Enthalpies -1015.504689 Eh
Sum of electronic and thermal Free Energies -1015.581363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5331 -0.0059 -0.3474 5.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0762 -130.2037 -137.0098 0.4357 -10.0334 0.2626

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