GENERAL INFO

Title: 000253443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3
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: -915.184808815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5882 -5.3665 -4.3362 6.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5916 -119.6965 -117.3804 -6.4756 -0.4716 -3.1700

JOB |

Energies

Energy Value Units
SCF Done: -915.184795909 Eh
Zero-point correction 0.281805 Eh
Thermal correction to Energy 0.301054 Eh
Thermal correction to Enthalpy 0.301998 Eh
Thermal correction to Gibbs Free Energy 0.231861 Eh
Sum of electronic and zero-point Energies -914.902991 Eh
Sum of electronic and thermal Energies -914.883742 Eh
Sum of electronic and thermal Enthalpies -914.882798 Eh
Sum of electronic and thermal Free Energies -914.952934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0407 6.8045 1.2816 6.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1401 -120.9419 -114.9730 6.2976 -3.4442 -1.5037

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