GENERAL INFO

Title: 000270786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O
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: -780.955443610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2908 -0.8119 -1.4937 6.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4439 -102.0946 -101.8686 1.5192 0.7588 -3.1662

JOB |

Energies

Energy Value Units
SCF Done: -780.955460580 Eh
Zero-point correction 0.264860 Eh
Thermal correction to Energy 0.280392 Eh
Thermal correction to Enthalpy 0.281336 Eh
Thermal correction to Gibbs Free Energy 0.222513 Eh
Sum of electronic and zero-point Energies -780.690600 Eh
Sum of electronic and thermal Energies -780.675068 Eh
Sum of electronic and thermal Enthalpies -780.674124 Eh
Sum of electronic and thermal Free Energies -780.732948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3328 -0.9408 -1.2156 6.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8809 -101.6826 -102.4436 1.4944 0.6844 -3.0722

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