GENERAL INFO

Title: 000291094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182141
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: -840.966901835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5706 -1.1894 3.1815 3.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7614 -112.0450 -130.8891 5.5874 -7.8033 -1.2245

JOB |

Energies

Energy Value Units
SCF Done: -840.966892711 Eh
Zero-point correction 0.285665 Eh
Thermal correction to Energy 0.303945 Eh
Thermal correction to Enthalpy 0.304890 Eh
Thermal correction to Gibbs Free Energy 0.236307 Eh
Sum of electronic and zero-point Energies -840.681228 Eh
Sum of electronic and thermal Energies -840.662947 Eh
Sum of electronic and thermal Enthalpies -840.662003 Eh
Sum of electronic and thermal Free Energies -840.730585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4937 -2.9478 -1.7106 3.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9390 -118.7065 -124.0835 -8.9551 -0.3138 -9.6054

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