GENERAL INFO

Title: 000213277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O3
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: -1105.53286049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3526 2.7351 -0.6662 4.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7695 -120.4954 -153.6620 22.8826 -3.5343 -4.5432

JOB |

Energies

Energy Value Units
SCF Done: -1105.53288827 Eh
Zero-point correction 0.314644 Eh
Thermal correction to Energy 0.334674 Eh
Thermal correction to Enthalpy 0.335618 Eh
Thermal correction to Gibbs Free Energy 0.264499 Eh
Sum of electronic and zero-point Energies -1105.218244 Eh
Sum of electronic and thermal Energies -1105.198215 Eh
Sum of electronic and thermal Enthalpies -1105.197270 Eh
Sum of electronic and thermal Free Energies -1105.268389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3273 2.8403 0.1646 4.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5992 -119.0889 -154.3426 -23.2731 0.1438 0.1039

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