GENERAL INFO

Title: 000114553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -954.439427745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6112 1.4445 7.3215 8.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4921 -128.1017 -124.4675 5.4359 -3.9562 4.5028

JOB |

Energies

Energy Value Units
SCF Done: -954.439455221 Eh
Zero-point correction 0.313163 Eh
Thermal correction to Energy 0.332123 Eh
Thermal correction to Enthalpy 0.333067 Eh
Thermal correction to Gibbs Free Energy 0.264532 Eh
Sum of electronic and zero-point Energies -954.126293 Eh
Sum of electronic and thermal Energies -954.107333 Eh
Sum of electronic and thermal Enthalpies -954.106389 Eh
Sum of electronic and thermal Free Energies -954.174923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2849 -0.1617 7.6100 8.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3758 -134.0754 -122.6084 7.3480 1.2622 -2.3580

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