GENERAL INFO

Title: 000207009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O5
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: -1330.58560666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8520 -4.1740 2.5704 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0389 -158.3798 -169.2701 1.1549 6.5097 0.8274

JOB |

Energies

Energy Value Units
SCF Done: -1330.58555435 Eh
Zero-point correction 0.308431 Eh
Thermal correction to Energy 0.330951 Eh
Thermal correction to Enthalpy 0.331895 Eh
Thermal correction to Gibbs Free Energy 0.253847 Eh
Sum of electronic and zero-point Energies -1330.277123 Eh
Sum of electronic and thermal Energies -1330.254603 Eh
Sum of electronic and thermal Enthalpies -1330.253659 Eh
Sum of electronic and thermal Free Energies -1330.331707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9576 4.4118 1.9876 5.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4711 -157.5670 -168.2125 1.5808 -7.6198 -1.7902

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