GENERAL INFO

Title: 000292307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181224
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: -857.027079630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7559 3.7803 0.3239 5.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9381 -109.2876 -118.9623 3.1649 2.2096 -1.9326

JOB |

Energies

Energy Value Units
SCF Done: -857.027078641 Eh
Zero-point correction 0.275831 Eh
Thermal correction to Energy 0.292654 Eh
Thermal correction to Enthalpy 0.293598 Eh
Thermal correction to Gibbs Free Energy 0.229132 Eh
Sum of electronic and zero-point Energies -856.751248 Eh
Sum of electronic and thermal Energies -856.734425 Eh
Sum of electronic and thermal Enthalpies -856.733480 Eh
Sum of electronic and thermal Free Energies -856.797947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7229 3.8053 -0.4012 5.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2928 -109.1831 -119.0460 -3.3471 2.2289 1.8603

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