GENERAL INFO

Title: 000263346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O
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: -1030.14417933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1738 0.8304 0.0661 0.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6626 -128.1869 -152.3529 2.6071 0.2039 1.5196

JOB |

Energies

Energy Value Units
SCF Done: -1030.14407951 Eh
Zero-point correction 0.297170 Eh
Thermal correction to Energy 0.314876 Eh
Thermal correction to Enthalpy 0.315820 Eh
Thermal correction to Gibbs Free Energy 0.251010 Eh
Sum of electronic and zero-point Energies -1029.846910 Eh
Sum of electronic and thermal Energies -1029.829204 Eh
Sum of electronic and thermal Enthalpies -1029.828260 Eh
Sum of electronic and thermal Free Energies -1029.893070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 0.8425 0.0149 0.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3966 -128.2563 -152.4485 1.2750 -0.0304 -0.0218

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