GENERAL INFO

Title: 000266015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O4
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: -1234.59155803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1234 0.5067 -0.2015 1.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5674 -139.1063 -162.5733 -5.3656 -23.0145 -0.4435

JOB |

Energies

Energy Value Units
SCF Done: -1234.59152949 Eh
Zero-point correction 0.310556 Eh
Thermal correction to Energy 0.332455 Eh
Thermal correction to Enthalpy 0.333399 Eh
Thermal correction to Gibbs Free Energy 0.255767 Eh
Sum of electronic and zero-point Energies -1234.280973 Eh
Sum of electronic and thermal Energies -1234.259074 Eh
Sum of electronic and thermal Enthalpies -1234.258130 Eh
Sum of electronic and thermal Free Energies -1234.335762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0170 0.6999 -0.1791 1.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9030 -141.1897 -161.3045 -7.9436 -23.2453 -1.9322

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