GENERAL INFO

Title: 000291489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O2
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: -1029.10123193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2715 4.1057 5.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1800 -138.5833 -132.9391 -0.0003 -0.0001 -8.3263

JOB |

Energies

Energy Value Units
SCF Done: -1029.10135222 Eh
Zero-point correction 0.284476 Eh
Thermal correction to Energy 0.304313 Eh
Thermal correction to Enthalpy 0.305257 Eh
Thermal correction to Gibbs Free Energy 0.232421 Eh
Sum of electronic and zero-point Energies -1028.816876 Eh
Sum of electronic and thermal Energies -1028.797039 Eh
Sum of electronic and thermal Enthalpies -1028.796095 Eh
Sum of electronic and thermal Free Energies -1028.868932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.7754 1.3234 5.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1735 -145.6815 -126.8421 0.0002 -0.0001 -1.0410

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