GENERAL INFO

Title: 000240391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O3
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: -1104.32853442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5042 0.2105 -0.7202 1.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5996 -140.8104 -133.1539 6.8136 1.2615 10.2628

JOB |

Energies

Energy Value Units
SCF Done: -1104.32851013 Eh
Zero-point correction 0.292103 Eh
Thermal correction to Energy 0.311710 Eh
Thermal correction to Enthalpy 0.312654 Eh
Thermal correction to Gibbs Free Energy 0.242121 Eh
Sum of electronic and zero-point Energies -1104.036407 Eh
Sum of electronic and thermal Energies -1104.016800 Eh
Sum of electronic and thermal Enthalpies -1104.015856 Eh
Sum of electronic and thermal Free Energies -1104.086389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5336 0.5033 -0.4677 1.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6781 -126.2002 -148.0747 4.6430 4.2221 2.5931

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