GENERAL INFO

Title: 000216272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126790
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: -939.537061090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2385 2.9506 1.1758 5.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0464 -125.1533 -119.3860 11.8670 6.3317 -9.6501

JOB |

Energies

Energy Value Units
SCF Done: -939.537038603 Eh
Zero-point correction 0.344293 Eh
Thermal correction to Energy 0.364739 Eh
Thermal correction to Enthalpy 0.365683 Eh
Thermal correction to Gibbs Free Energy 0.294824 Eh
Sum of electronic and zero-point Energies -939.192746 Eh
Sum of electronic and thermal Energies -939.172300 Eh
Sum of electronic and thermal Enthalpies -939.171356 Eh
Sum of electronic and thermal Free Energies -939.242214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2559 2.7839 1.4813 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9106 -122.4310 -121.5846 11.1374 6.9680 -9.5174

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