GENERAL INFO

Title: 000222975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.841728679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7952 5.0846 6.8133 8.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9642 -125.3942 -113.3643 -7.0787 -5.0365 -16.4451

JOB |

Energies

Energy Value Units
SCF Done: -821.841709703 Eh
Zero-point correction 0.259205 Eh
Thermal correction to Energy 0.277408 Eh
Thermal correction to Enthalpy 0.278352 Eh
Thermal correction to Gibbs Free Energy 0.208995 Eh
Sum of electronic and zero-point Energies -821.582504 Eh
Sum of electronic and thermal Energies -821.564302 Eh
Sum of electronic and thermal Enthalpies -821.563358 Eh
Sum of electronic and thermal Free Energies -821.632715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4109 4.1954 -1.7302 8.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8054 -106.4323 -102.8232 19.6561 2.5433 -1.6497

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