GENERAL INFO

Title: 000207352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123622
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: -857.084144531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7445 2.6446 -2.1881 3.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7078 -114.3303 -117.6783 17.4778 9.8899 1.6510

JOB |

Energies

Energy Value Units
SCF Done: -857.084128661 Eh
Zero-point correction 0.278265 Eh
Thermal correction to Energy 0.294892 Eh
Thermal correction to Enthalpy 0.295836 Eh
Thermal correction to Gibbs Free Energy 0.230809 Eh
Sum of electronic and zero-point Energies -856.805863 Eh
Sum of electronic and thermal Energies -856.789237 Eh
Sum of electronic and thermal Enthalpies -856.788293 Eh
Sum of electronic and thermal Free Energies -856.853320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9694 2.5961 -2.0511 3.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7759 -111.6268 -118.0199 18.6616 9.8875 2.1107

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