GENERAL INFO

Title: 000233329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138836
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: -937.145151911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7916 -3.8376 0.9492 4.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4052 -131.2874 -116.4524 -7.4334 10.2192 11.7157

JOB |

Energies

Energy Value Units
SCF Done: -937.145167400 Eh
Zero-point correction 0.297965 Eh
Thermal correction to Energy 0.318630 Eh
Thermal correction to Enthalpy 0.319574 Eh
Thermal correction to Gibbs Free Energy 0.246188 Eh
Sum of electronic and zero-point Energies -936.847202 Eh
Sum of electronic and thermal Energies -936.826538 Eh
Sum of electronic and thermal Enthalpies -936.825594 Eh
Sum of electronic and thermal Free Energies -936.898980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4757 -3.9727 -0.4892 4.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1217 -133.8520 -113.7237 10.1527 9.9796 -8.9288

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