GENERAL INFO

Title: 000224084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O
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: -993.268700382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7437 -4.6799 -0.0005 5.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4657 -138.1091 -138.3663 -8.3516 0.0049 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -993.268701044 Eh
Zero-point correction 0.310672 Eh
Thermal correction to Energy 0.328724 Eh
Thermal correction to Enthalpy 0.329668 Eh
Thermal correction to Gibbs Free Energy 0.263462 Eh
Sum of electronic and zero-point Energies -992.958029 Eh
Sum of electronic and thermal Energies -992.939977 Eh
Sum of electronic and thermal Enthalpies -992.939033 Eh
Sum of electronic and thermal Free Energies -993.005239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7559 4.6727 0.0005 5.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8350 -138.0388 -138.3663 7.9160 -0.0036 0.0164

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