GENERAL INFO

Title: 000205559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124677
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: -821.883134094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3352 1.0856 -4.8139 4.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7012 -109.9158 -110.0806 3.5694 5.0057 -0.5632

JOB |

Energies

Energy Value Units
SCF Done: -821.883116262 Eh
Zero-point correction 0.264398 Eh
Thermal correction to Energy 0.279777 Eh
Thermal correction to Enthalpy 0.280721 Eh
Thermal correction to Gibbs Free Energy 0.220867 Eh
Sum of electronic and zero-point Energies -821.618718 Eh
Sum of electronic and thermal Energies -821.603339 Eh
Sum of electronic and thermal Enthalpies -821.602395 Eh
Sum of electronic and thermal Free Energies -821.662249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4016 0.5464 4.8996 4.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6007 -110.1153 -110.6232 -3.8761 3.4779 0.6602

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