GENERAL INFO

Title: 000218258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129604
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: -841.002471569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1295 4.2576 0.8311 5.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1060 -109.4638 -121.3433 -12.4184 -1.0525 6.5540

JOB |

Energies

Energy Value Units
SCF Done: -841.002461424 Eh
Zero-point correction 0.287355 Eh
Thermal correction to Energy 0.304836 Eh
Thermal correction to Enthalpy 0.305780 Eh
Thermal correction to Gibbs Free Energy 0.238336 Eh
Sum of electronic and zero-point Energies -840.715107 Eh
Sum of electronic and thermal Energies -840.697626 Eh
Sum of electronic and thermal Enthalpies -840.696681 Eh
Sum of electronic and thermal Free Energies -840.764125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1743 -4.2444 0.7238 5.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1825 -107.0188 -124.4359 11.3133 -2.0655 1.2615

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