GENERAL INFO

Title: 000299540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187989
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: -1105.48861282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3810 1.7534 -1.7772 3.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9221 -149.0284 -146.9269 -7.7301 2.7022 0.1745

JOB |

Energies

Energy Value Units
SCF Done: -1105.48861741 Eh
Zero-point correction 0.312406 Eh
Thermal correction to Energy 0.333670 Eh
Thermal correction to Enthalpy 0.334614 Eh
Thermal correction to Gibbs Free Energy 0.260237 Eh
Sum of electronic and zero-point Energies -1105.176212 Eh
Sum of electronic and thermal Energies -1105.154948 Eh
Sum of electronic and thermal Enthalpies -1105.154004 Eh
Sum of electronic and thermal Free Energies -1105.228380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3608 -0.3589 2.4897 3.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6159 -147.9969 -148.6824 5.8498 -6.3560 1.2335

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