GENERAL INFO

Title: 000233048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3
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: -937.250310361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8098 -0.0098 -1.7986 1.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9545 -107.0425 -130.1518 0.0023 -0.9418 -0.0323

JOB |

Energies

Energy Value Units
SCF Done: -937.250308353 Eh
Zero-point correction 0.302732 Eh
Thermal correction to Energy 0.320748 Eh
Thermal correction to Enthalpy 0.321692 Eh
Thermal correction to Gibbs Free Energy 0.253839 Eh
Sum of electronic and zero-point Energies -936.947577 Eh
Sum of electronic and thermal Energies -936.929560 Eh
Sum of electronic and thermal Enthalpies -936.928616 Eh
Sum of electronic and thermal Free Energies -936.996469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8155 -0.0112 -1.7961 1.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2740 -107.0426 -130.1900 0.0083 -0.5099 -0.0333

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