GENERAL INFO

Title: 000211832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO3
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: -939.532261237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5621 -0.4779 3.9245 4.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6054 -112.4883 -131.0667 -0.8505 -0.7919 -4.9923

JOB |

Energies

Energy Value Units
SCF Done: -939.532272650 Eh
Zero-point correction 0.342072 Eh
Thermal correction to Energy 0.363960 Eh
Thermal correction to Enthalpy 0.364905 Eh
Thermal correction to Gibbs Free Energy 0.288771 Eh
Sum of electronic and zero-point Energies -939.190201 Eh
Sum of electronic and thermal Energies -939.168312 Eh
Sum of electronic and thermal Enthalpies -939.167368 Eh
Sum of electronic and thermal Free Energies -939.243502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7544 -2.0556 -3.8590 4.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8166 -112.2629 -132.3409 1.8247 1.0766 -4.0796

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