GENERAL INFO

Title: 000288577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O2
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: -953.077055672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 1.8449 1.8811 2.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8337 -115.5441 -131.8524 9.7747 -8.1737 0.7209

JOB |

Energies

Energy Value Units
SCF Done: -953.077027459 Eh
Zero-point correction 0.277851 Eh
Thermal correction to Energy 0.295217 Eh
Thermal correction to Enthalpy 0.296161 Eh
Thermal correction to Gibbs Free Energy 0.230625 Eh
Sum of electronic and zero-point Energies -952.799177 Eh
Sum of electronic and thermal Energies -952.781811 Eh
Sum of electronic and thermal Enthalpies -952.780867 Eh
Sum of electronic and thermal Free Energies -952.846402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1764 1.3890 2.2318 2.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9293 -115.9865 -129.2417 11.9056 -8.2208 2.7767

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