GENERAL INFO

Title: 000172901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 5
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: -1333.11543358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9530 1.0067 1.2418 2.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4385 -161.4980 -168.0656 -4.1573 5.8161 5.9362

JOB |

Energies

Energy Value Units
SCF Done: -1333.11534775 Eh
Zero-point correction 0.354387 Eh
Thermal correction to Energy 0.379533 Eh
Thermal correction to Enthalpy 0.380477 Eh
Thermal correction to Gibbs Free Energy 0.298750 Eh
Sum of electronic and zero-point Energies -1332.760960 Eh
Sum of electronic and thermal Energies -1332.735815 Eh
Sum of electronic and thermal Enthalpies -1332.734870 Eh
Sum of electronic and thermal Free Energies -1332.816598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9697 -1.1491 -1.0811 2.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8954 -159.8728 -169.6343 4.4803 -6.5905 4.5157

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