GENERAL INFO

Title: 000213260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O2
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: -913.764938499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8690 1.2720 -3.8376 4.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9548 -120.1109 -117.8739 -0.4511 -6.8849 -6.8385

JOB |

Energies

Energy Value Units
SCF Done: -913.764900202 Eh
Zero-point correction 0.246442 Eh
Thermal correction to Energy 0.263125 Eh
Thermal correction to Enthalpy 0.264069 Eh
Thermal correction to Gibbs Free Energy 0.199857 Eh
Sum of electronic and zero-point Energies -913.518458 Eh
Sum of electronic and thermal Energies -913.501776 Eh
Sum of electronic and thermal Enthalpies -913.500831 Eh
Sum of electronic and thermal Free Energies -913.565043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7494 4.0423 0.4420 4.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9370 -111.4356 -124.5461 -6.3678 -3.3954 -3.1527

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