GENERAL INFO

Title: 000292342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O
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: -841.004457691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2462 4.4064 0.2819 4.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6815 -111.1555 -120.5856 9.6500 1.9122 -1.8907

JOB |

Energies

Energy Value Units
SCF Done: -841.004463105 Eh
Zero-point correction 0.287454 Eh
Thermal correction to Energy 0.303784 Eh
Thermal correction to Enthalpy 0.304728 Eh
Thermal correction to Gibbs Free Energy 0.241267 Eh
Sum of electronic and zero-point Energies -840.717009 Eh
Sum of electronic and thermal Energies -840.700679 Eh
Sum of electronic and thermal Enthalpies -840.699735 Eh
Sum of electronic and thermal Free Energies -840.763196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1957 4.4052 -0.3357 4.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4655 -111.2350 -120.6700 -9.5199 1.6663 1.9339

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