GENERAL INFO

Title: 000299433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188096
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: -1014.73318859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5350 -5.4997 0.0471 5.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4423 -129.0228 -132.2893 2.1536 12.9668 -10.0863

JOB |

Energies

Energy Value Units
SCF Done: -1014.73314289 Eh
Zero-point correction 0.349400 Eh
Thermal correction to Energy 0.370638 Eh
Thermal correction to Enthalpy 0.371582 Eh
Thermal correction to Gibbs Free Energy 0.298440 Eh
Sum of electronic and zero-point Energies -1014.383743 Eh
Sum of electronic and thermal Energies -1014.362505 Eh
Sum of electronic and thermal Enthalpies -1014.361561 Eh
Sum of electronic and thermal Free Energies -1014.434702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5175 5.4354 0.8515 5.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3394 -126.2536 -135.5036 0.2704 -13.0720 -8.6569

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