GENERAL INFO

Title: 000294531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O
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: -857.086918972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3603 0.1106 -0.0044 1.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0841 -114.3986 -123.1455 12.8049 -0.0091 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -857.086911667 Eh
Zero-point correction 0.275821 Eh
Thermal correction to Energy 0.292203 Eh
Thermal correction to Enthalpy 0.293147 Eh
Thermal correction to Gibbs Free Energy 0.231741 Eh
Sum of electronic and zero-point Energies -856.811091 Eh
Sum of electronic and thermal Energies -856.794708 Eh
Sum of electronic and thermal Enthalpies -856.793764 Eh
Sum of electronic and thermal Free Energies -856.855171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3615 -0.0949 0.0045 1.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6266 -114.6817 -123.1453 -12.6134 0.0020 -0.0081

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