GENERAL INFO

Title: 000288529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.911175761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2576 -1.8770 -0.4625 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9921 -99.4211 -108.1858 -15.6376 0.3503 -1.3789

JOB |

Energies

Energy Value Units
SCF Done: -764.911173016 Eh
Zero-point correction 0.279426 Eh
Thermal correction to Energy 0.293761 Eh
Thermal correction to Enthalpy 0.294706 Eh
Thermal correction to Gibbs Free Energy 0.238249 Eh
Sum of electronic and zero-point Energies -764.631747 Eh
Sum of electronic and thermal Energies -764.617412 Eh
Sum of electronic and thermal Enthalpies -764.616467 Eh
Sum of electronic and thermal Free Energies -764.672924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2434 1.8755 0.4762 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7043 -99.7106 -108.2145 15.5373 -0.2951 -1.3602

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