GENERAL INFO

Title: 000264853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167080
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: -1014.77124373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6678 3.0015 -4.6155 5.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3221 -132.2303 -133.3385 7.4005 1.7261 4.5757

JOB |

Energies

Energy Value Units
SCF Done: -1014.77116456 Eh
Zero-point correction 0.349489 Eh
Thermal correction to Energy 0.371596 Eh
Thermal correction to Enthalpy 0.372540 Eh
Thermal correction to Gibbs Free Energy 0.295413 Eh
Sum of electronic and zero-point Energies -1014.421676 Eh
Sum of electronic and thermal Energies -1014.399568 Eh
Sum of electronic and thermal Enthalpies -1014.398624 Eh
Sum of electronic and thermal Free Energies -1014.475752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7666 -2.2825 4.9961 5.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8704 -130.8498 -135.4473 -8.4149 0.4203 4.6303

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