GENERAL INFO

Title: 000278266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177158
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: -1202.64123239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3245 -1.9642 -1.3728 5.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7474 -148.2182 -157.3540 -17.0915 -2.9724 -4.1011

JOB |

Energies

Energy Value Units
SCF Done: -1202.64120329 Eh
Zero-point correction 0.335632 Eh
Thermal correction to Energy 0.358069 Eh
Thermal correction to Enthalpy 0.359014 Eh
Thermal correction to Gibbs Free Energy 0.281177 Eh
Sum of electronic and zero-point Energies -1202.305572 Eh
Sum of electronic and thermal Energies -1202.283134 Eh
Sum of electronic and thermal Enthalpies -1202.282190 Eh
Sum of electronic and thermal Free Energies -1202.360027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5397 -1.0870 1.4929 5.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6393 -165.9840 -156.3902 8.4087 -1.2509 -4.0013

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