GENERAL INFO

Title: 000276821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174435
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: -913.763409361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2846 -0.5385 -0.8927 5.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8645 -113.5935 -129.8937 -1.4005 7.8867 6.7367

JOB |

Energies

Energy Value Units
SCF Done: -913.763429239 Eh
Zero-point correction 0.245932 Eh
Thermal correction to Energy 0.263146 Eh
Thermal correction to Enthalpy 0.264091 Eh
Thermal correction to Gibbs Free Energy 0.197908 Eh
Sum of electronic and zero-point Energies -913.517498 Eh
Sum of electronic and thermal Energies -913.500283 Eh
Sum of electronic and thermal Enthalpies -913.499339 Eh
Sum of electronic and thermal Free Energies -913.565522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2885 -0.0505 1.0193 5.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5852 -123.2501 -120.4208 5.5359 5.9230 -10.3907

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