GENERAL INFO

Title: 000154855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 3 O 4
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: -1232.20940362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.7654 -0.0002 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1640 -133.2246 -157.3821 0.0021 10.5056 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1232.20940486 Eh
Zero-point correction 0.268649 Eh
Thermal correction to Energy 0.288478 Eh
Thermal correction to Enthalpy 0.289422 Eh
Thermal correction to Gibbs Free Energy 0.219701 Eh
Sum of electronic and zero-point Energies -1231.940756 Eh
Sum of electronic and thermal Energies -1231.920927 Eh
Sum of electronic and thermal Enthalpies -1231.919982 Eh
Sum of electronic and thermal Free Energies -1231.989704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.7654 -0.0001 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2622 -133.0235 -157.2840 0.0002 -10.2507 0.0009

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