GENERAL INFO

Title: 000286974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO4
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: -1014.71043686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9435 0.1660 0.3084 5.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3642 -129.1507 -133.1335 -3.9515 -9.1351 -2.3290

JOB |

Energies

Energy Value Units
SCF Done: -1014.71041198 Eh
Zero-point correction 0.352873 Eh
Thermal correction to Energy 0.372310 Eh
Thermal correction to Enthalpy 0.373255 Eh
Thermal correction to Gibbs Free Energy 0.303964 Eh
Sum of electronic and zero-point Energies -1014.357539 Eh
Sum of electronic and thermal Energies -1014.338102 Eh
Sum of electronic and thermal Enthalpies -1014.337157 Eh
Sum of electronic and thermal Free Energies -1014.406448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9344 0.0339 -0.4833 5.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8980 -128.0873 -133.7823 -0.4828 9.2613 0.2499

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