GENERAL INFO

Title: 000110432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 N 2 O 4
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: -1256.81687085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2810 -1.0871 -0.0097 1.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3999 -123.2792 -167.5837 2.0940 -0.2595 0.6807

JOB |

Energies

Energy Value Units
SCF Done: -1256.81685567 Eh
Zero-point correction 0.331571 Eh
Thermal correction to Energy 0.354102 Eh
Thermal correction to Enthalpy 0.355046 Eh
Thermal correction to Gibbs Free Energy 0.279046 Eh
Sum of electronic and zero-point Energies -1256.485285 Eh
Sum of electronic and thermal Energies -1256.462754 Eh
Sum of electronic and thermal Enthalpies -1256.461809 Eh
Sum of electronic and thermal Free Energies -1256.537809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 1.0787 0.0042 1.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4522 -123.3629 -167.5962 1.2276 0.1022 -0.1083

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