GENERAL INFO

Title: 000296168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O3
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: -1180.29875977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5048 -0.7017 2.8720 8.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9787 -140.2600 -161.3485 -4.8188 -22.2043 4.9999

JOB |

Energies

Energy Value Units
SCF Done: -1180.29875350 Eh
Zero-point correction 0.300974 Eh
Thermal correction to Energy 0.322259 Eh
Thermal correction to Enthalpy 0.323203 Eh
Thermal correction to Gibbs Free Energy 0.247995 Eh
Sum of electronic and zero-point Energies -1179.997779 Eh
Sum of electronic and thermal Energies -1179.976495 Eh
Sum of electronic and thermal Enthalpies -1179.975551 Eh
Sum of electronic and thermal Free Energies -1180.050759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4182 2.6176 -1.7834 8.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5883 -138.2098 -163.0199 7.0759 -20.5513 6.5544

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