GENERAL INFO

Title: 000288141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184374
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: -859.894687954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0583 -4.5296 0.2135 6.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9195 -119.4134 -111.4171 6.8623 -0.2498 1.0044

JOB |

Energies

Energy Value Units
SCF Done: -859.894681601 Eh
Zero-point correction 0.264884 Eh
Thermal correction to Energy 0.283500 Eh
Thermal correction to Enthalpy 0.284444 Eh
Thermal correction to Gibbs Free Energy 0.214875 Eh
Sum of electronic and zero-point Energies -859.629798 Eh
Sum of electronic and thermal Energies -859.611181 Eh
Sum of electronic and thermal Enthalpies -859.610237 Eh
Sum of electronic and thermal Free Energies -859.679807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1203 4.4782 0.0385 6.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2218 -120.4358 -111.3491 -6.1697 -0.0001 0.0922

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