GENERAL INFO

Title: 000262649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O
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: -992.025843987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7930 1.2173 2.1435 2.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6325 -139.8187 -145.5735 2.7312 3.0814 15.9199

JOB |

Energies

Energy Value Units
SCF Done: -992.025824984 Eh
Zero-point correction 0.288427 Eh
Thermal correction to Energy 0.307063 Eh
Thermal correction to Enthalpy 0.308007 Eh
Thermal correction to Gibbs Free Energy 0.240821 Eh
Sum of electronic and zero-point Energies -991.737398 Eh
Sum of electronic and thermal Energies -991.718762 Eh
Sum of electronic and thermal Enthalpies -991.717818 Eh
Sum of electronic and thermal Free Energies -991.785004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8417 0.8013 -2.3146 2.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5878 -145.8828 -139.8249 -3.2755 2.2300 -15.7768

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