GENERAL INFO

Title: 000269937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174041
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: -841.015729647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4463 -1.9416 -1.0323 2.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7775 -114.0980 -123.3597 -23.0050 -5.9930 -1.8181

JOB |

Energies

Energy Value Units
SCF Done: -841.015724708 Eh
Zero-point correction 0.285010 Eh
Thermal correction to Energy 0.302557 Eh
Thermal correction to Enthalpy 0.303501 Eh
Thermal correction to Gibbs Free Energy 0.236836 Eh
Sum of electronic and zero-point Energies -840.730715 Eh
Sum of electronic and thermal Energies -840.713168 Eh
Sum of electronic and thermal Enthalpies -840.712224 Eh
Sum of electronic and thermal Free Energies -840.778888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4593 1.8822 1.1315 2.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9334 -113.3178 -124.0918 22.6858 5.8924 -1.8953

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