GENERAL INFO

Title: 000207811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -823.051605625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3521 -0.7866 -0.2677 2.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8049 -110.1685 -103.0928 -2.3585 3.0351 5.8685

JOB |

Energies

Energy Value Units
SCF Done: -823.051552711 Eh
Zero-point correction 0.282991 Eh
Thermal correction to Energy 0.300583 Eh
Thermal correction to Enthalpy 0.301527 Eh
Thermal correction to Gibbs Free Energy 0.236931 Eh
Sum of electronic and zero-point Energies -822.768562 Eh
Sum of electronic and thermal Energies -822.750970 Eh
Sum of electronic and thermal Enthalpies -822.750026 Eh
Sum of electronic and thermal Free Energies -822.814622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3295 0.8694 -0.1987 2.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3724 -108.3728 -105.1627 -1.7583 -2.9142 -6.6765

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