GENERAL INFO

Title: 000245991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O3
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: -1007.34533037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7742 9.7881 0.3041 9.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4659 -124.1283 -131.8940 3.8884 -6.7747 3.7390

JOB |

Energies

Energy Value Units
SCF Done: -1007.34532995 Eh
Zero-point correction 0.281572 Eh
Thermal correction to Energy 0.301148 Eh
Thermal correction to Enthalpy 0.302092 Eh
Thermal correction to Gibbs Free Energy 0.230903 Eh
Sum of electronic and zero-point Energies -1007.063758 Eh
Sum of electronic and thermal Energies -1007.044182 Eh
Sum of electronic and thermal Enthalpies -1007.043238 Eh
Sum of electronic and thermal Free Energies -1007.114427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6936 -9.7940 -0.3118 9.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6593 -123.7234 -132.2888 3.2480 7.1976 -3.3548

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