GENERAL INFO

Title: 000266645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3
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: -859.903326889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8346 -0.5732 -0.4200 2.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1825 -87.1464 -115.3979 -10.6298 -2.6452 2.3410

JOB |

Energies

Energy Value Units
SCF Done: -859.903312641 Eh
Zero-point correction 0.268034 Eh
Thermal correction to Energy 0.285018 Eh
Thermal correction to Enthalpy 0.285962 Eh
Thermal correction to Gibbs Free Energy 0.222742 Eh
Sum of electronic and zero-point Energies -859.635279 Eh
Sum of electronic and thermal Energies -859.618295 Eh
Sum of electronic and thermal Enthalpies -859.617351 Eh
Sum of electronic and thermal Free Energies -859.680571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8324 0.6223 0.3623 2.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3895 -97.3304 -115.5459 12.3728 -2.7643 -0.5918

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