GENERAL INFO

Title: 000263530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO3
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: -938.403290058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5534 -3.1682 -1.9441 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0106 -131.3151 -122.3294 3.7054 5.3179 0.9070

JOB |

Energies

Energy Value Units
SCF Done: -938.403298830 Eh
Zero-point correction 0.321998 Eh
Thermal correction to Energy 0.342869 Eh
Thermal correction to Enthalpy 0.343813 Eh
Thermal correction to Gibbs Free Energy 0.271247 Eh
Sum of electronic and zero-point Energies -938.081301 Eh
Sum of electronic and thermal Energies -938.060430 Eh
Sum of electronic and thermal Enthalpies -938.059486 Eh
Sum of electronic and thermal Free Energies -938.132052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6791 3.3748 1.3296 4.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3502 -131.0329 -123.1418 -3.3657 -3.2659 1.9506

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