GENERAL INFO

Title: 000249258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O2
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: -1030.37109094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8011 -2.3411 -0.2347 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8237 -137.8662 -138.3156 -2.8785 1.3139 -1.6505

JOB |

Energies

Energy Value Units
SCF Done: -1030.37111283 Eh
Zero-point correction 0.308964 Eh
Thermal correction to Energy 0.328336 Eh
Thermal correction to Enthalpy 0.329280 Eh
Thermal correction to Gibbs Free Energy 0.260682 Eh
Sum of electronic and zero-point Energies -1030.062149 Eh
Sum of electronic and thermal Energies -1030.042777 Eh
Sum of electronic and thermal Enthalpies -1030.041833 Eh
Sum of electronic and thermal Free Energies -1030.110431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7465 2.3489 0.4578 2.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8268 -137.5462 -138.6823 2.3661 -0.6417 -1.5088

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