GENERAL INFO

Title: 000093617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 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: -970.527574112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2027 -0.0495 -0.0099 9.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0438 -122.9294 -125.0585 1.3259 -0.1935 1.1210

JOB |

Energies

Energy Value Units
SCF Done: -970.527573355 Eh
Zero-point correction 0.300017 Eh
Thermal correction to Energy 0.320704 Eh
Thermal correction to Enthalpy 0.321648 Eh
Thermal correction to Gibbs Free Energy 0.249052 Eh
Sum of electronic and zero-point Energies -970.227557 Eh
Sum of electronic and thermal Energies -970.206869 Eh
Sum of electronic and thermal Enthalpies -970.205925 Eh
Sum of electronic and thermal Free Energies -970.278521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1846 0.5756 -0.0026 9.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9819 -122.3554 -125.5433 -1.8918 -0.0120 -0.0133

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