GENERAL INFO

Title: 000218725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129356
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: -1202.68681570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7890 0.1487 0.1114 4.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1603 -156.4511 -155.1682 0.1723 -9.4989 -0.2050

JOB |

Energies

Energy Value Units
SCF Done: -1202.68673780 Eh
Zero-point correction 0.333998 Eh
Thermal correction to Energy 0.357150 Eh
Thermal correction to Enthalpy 0.358094 Eh
Thermal correction to Gibbs Free Energy 0.278846 Eh
Sum of electronic and zero-point Energies -1202.352740 Eh
Sum of electronic and thermal Energies -1202.329588 Eh
Sum of electronic and thermal Enthalpies -1202.328644 Eh
Sum of electronic and thermal Free Energies -1202.407891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7926 -0.0062 -0.0008 4.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5811 -156.3324 -155.6752 1.3745 -8.5250 -0.5434

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