GENERAL INFO

Title: 000280104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO4
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: -1202.67338008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9205 -1.5557 -0.7077 1.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4903 -124.4454 -159.1234 -1.7822 4.7762 4.0725

JOB |

Energies

Energy Value Units
SCF Done: -1202.67341282 Eh
Zero-point correction 0.334741 Eh
Thermal correction to Energy 0.358105 Eh
Thermal correction to Enthalpy 0.359049 Eh
Thermal correction to Gibbs Free Energy 0.280877 Eh
Sum of electronic and zero-point Energies -1202.338672 Eh
Sum of electronic and thermal Energies -1202.315308 Eh
Sum of electronic and thermal Enthalpies -1202.314363 Eh
Sum of electronic and thermal Free Energies -1202.392536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6033 -1.7635 0.5424 1.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9619 -124.3945 -159.0392 4.1375 5.7637 -0.6958

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