GENERAL INFO

Title: 000295944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2
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: -932.179847132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1269 0.5343 1.5707 4.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3361 -125.0208 -125.7052 3.9917 4.2542 0.9388

JOB |

Energies

Energy Value Units
SCF Done: -932.179841456 Eh
Zero-point correction 0.277190 Eh
Thermal correction to Energy 0.296207 Eh
Thermal correction to Enthalpy 0.297151 Eh
Thermal correction to Gibbs Free Energy 0.226742 Eh
Sum of electronic and zero-point Energies -931.902652 Eh
Sum of electronic and thermal Energies -931.883635 Eh
Sum of electronic and thermal Enthalpies -931.882691 Eh
Sum of electronic and thermal Free Energies -931.953099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0968 -1.7242 -0.1553 4.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9556 -125.0138 -125.4961 6.1269 0.5538 0.6580

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