GENERAL INFO

Title: 000254979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156915
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: -939.564442764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3109 -2.4758 -0.9051 3.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9119 -137.4487 -107.1198 12.9049 20.0919 -3.3011

JOB |

Energies

Energy Value Units
SCF Done: -939.564347533 Eh
Zero-point correction 0.346777 Eh
Thermal correction to Energy 0.367064 Eh
Thermal correction to Enthalpy 0.368008 Eh
Thermal correction to Gibbs Free Energy 0.294206 Eh
Sum of electronic and zero-point Energies -939.217570 Eh
Sum of electronic and thermal Energies -939.197284 Eh
Sum of electronic and thermal Enthalpies -939.196340 Eh
Sum of electronic and thermal Free Energies -939.270142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3568 -1.3801 -2.1988 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4266 -109.9923 -135.1237 -21.8803 -7.3568 -9.5030

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