GENERAL INFO

Title: 000244318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO6
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: -1163.87037806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1233 -6.5395 1.0639 6.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8989 -138.1945 -131.6579 -1.9347 4.8557 15.1045

JOB |

Energies

Energy Value Units
SCF Done: -1163.87038379 Eh
Zero-point correction 0.334392 Eh
Thermal correction to Energy 0.358464 Eh
Thermal correction to Enthalpy 0.359408 Eh
Thermal correction to Gibbs Free Energy 0.275735 Eh
Sum of electronic and zero-point Energies -1163.535992 Eh
Sum of electronic and thermal Energies -1163.511920 Eh
Sum of electronic and thermal Enthalpies -1163.510975 Eh
Sum of electronic and thermal Free Energies -1163.594649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7254 4.8163 -4.3565 6.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2265 -129.7393 -149.8471 -4.6853 -7.9171 7.3700

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