GENERAL INFO

Title: 000107503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 3
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: -897.955682119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3388 1.2049 -1.4136 4.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1819 -119.6432 -111.3032 -7.2181 -23.0361 0.4686

JOB |

Energies

Energy Value Units
SCF Done: -897.955679174 Eh
Zero-point correction 0.271303 Eh
Thermal correction to Energy 0.289988 Eh
Thermal correction to Enthalpy 0.290932 Eh
Thermal correction to Gibbs Free Energy 0.222326 Eh
Sum of electronic and zero-point Energies -897.684376 Eh
Sum of electronic and thermal Energies -897.665692 Eh
Sum of electronic and thermal Enthalpies -897.664747 Eh
Sum of electronic and thermal Free Energies -897.733353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3450 0.8854 1.6164 4.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3947 -112.4518 -119.4433 23.8021 0.4409 2.1737

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