GENERAL INFO

Title: 000244254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O5
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: -1255.58799236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.8400 1.2236 1.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4459 -152.5399 -154.3821 0.0008 0.0925 1.7194

JOB |

Energies

Energy Value Units
SCF Done: -1255.58803398 Eh
Zero-point correction 0.319669 Eh
Thermal correction to Energy 0.342772 Eh
Thermal correction to Enthalpy 0.343716 Eh
Thermal correction to Gibbs Free Energy 0.262549 Eh
Sum of electronic and zero-point Energies -1255.268365 Eh
Sum of electronic and thermal Energies -1255.245262 Eh
Sum of electronic and thermal Enthalpies -1255.244318 Eh
Sum of electronic and thermal Free Energies -1255.325485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.5749 1.3685 1.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.4438 -151.8803 -154.9046 0.0028 -0.0017 1.1312

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