GENERAL INFO

Title: 000251704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO6
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: -1275.64278986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5008 -4.3187 0.2998 4.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0551 -157.2231 -157.0205 3.4267 0.4395 -0.2579

JOB |

Energies

Energy Value Units
SCF Done: -1275.64279852 Eh
Zero-point correction 0.304589 Eh
Thermal correction to Energy 0.329332 Eh
Thermal correction to Enthalpy 0.330276 Eh
Thermal correction to Gibbs Free Energy 0.245497 Eh
Sum of electronic and zero-point Energies -1275.338209 Eh
Sum of electronic and thermal Energies -1275.313467 Eh
Sum of electronic and thermal Enthalpies -1275.312522 Eh
Sum of electronic and thermal Free Energies -1275.397301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3575 4.3430 0.0432 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2225 -156.1865 -157.0635 5.5267 -0.2468 0.1620

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