GENERAL INFO

Title: 000289663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183218
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: -840.999612391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2343 -0.8796 0.0505 6.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5678 -107.4808 -125.0086 0.1874 0.4946 -1.6430

JOB |

Energies

Energy Value Units
SCF Done: -840.999614549 Eh
Zero-point correction 0.286830 Eh
Thermal correction to Energy 0.304356 Eh
Thermal correction to Enthalpy 0.305300 Eh
Thermal correction to Gibbs Free Energy 0.239886 Eh
Sum of electronic and zero-point Energies -840.712785 Eh
Sum of electronic and thermal Energies -840.695259 Eh
Sum of electronic and thermal Enthalpies -840.694315 Eh
Sum of electronic and thermal Free Energies -840.759729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2390 -0.8489 0.0240 6.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7782 -107.3558 -125.1652 -0.3376 -0.0558 0.0172

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