GENERAL INFO

Title: 000282186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191469
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: -937.173641589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7038 1.3093 -2.0371 2.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6192 -114.7457 -128.1691 -12.6340 -2.5600 -5.6251

JOB |

Energies

Energy Value Units
SCF Done: -937.173708891 Eh
Zero-point correction 0.304371 Eh
Thermal correction to Energy 0.321798 Eh
Thermal correction to Enthalpy 0.322742 Eh
Thermal correction to Gibbs Free Energy 0.257595 Eh
Sum of electronic and zero-point Energies -936.869338 Eh
Sum of electronic and thermal Energies -936.851911 Eh
Sum of electronic and thermal Enthalpies -936.850967 Eh
Sum of electronic and thermal Free Energies -936.916114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7361 -1.6904 -1.7210 2.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5817 -113.0525 -130.0219 -11.7085 5.3224 2.2246

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