GENERAL INFO

Title: 000247313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150094
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: -993.183443594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4750 1.9484 -1.8943 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6413 -146.1033 -137.8682 -16.6619 11.2840 -4.2745

JOB |

Energies

Energy Value Units
SCF Done: -993.183447418 Eh
Zero-point correction 0.308146 Eh
Thermal correction to Energy 0.328690 Eh
Thermal correction to Enthalpy 0.329634 Eh
Thermal correction to Gibbs Free Energy 0.257307 Eh
Sum of electronic and zero-point Energies -992.875302 Eh
Sum of electronic and thermal Energies -992.854757 Eh
Sum of electronic and thermal Enthalpies -992.853813 Eh
Sum of electronic and thermal Free Energies -992.926140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1735 2.1456 1.7249 2.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5411 -148.9434 -139.2222 13.5644 8.9501 3.3212

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