GENERAL INFO

Title: 000086372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1297.21903189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8802 2.8945 1.2035 6.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1743 -147.6398 -172.6274 18.0590 2.8696 0.7659

JOB |

Energies

Energy Value Units
SCF Done: -1297.21901319 Eh
Zero-point correction 0.380452 Eh
Thermal correction to Energy 0.405228 Eh
Thermal correction to Enthalpy 0.406172 Eh
Thermal correction to Gibbs Free Energy 0.324289 Eh
Sum of electronic and zero-point Energies -1296.838562 Eh
Sum of electronic and thermal Energies -1296.813785 Eh
Sum of electronic and thermal Enthalpies -1296.812841 Eh
Sum of electronic and thermal Free Energies -1296.894725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4097 -1.0136 -1.5118 6.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7870 -157.2399 -172.0170 -10.9863 -5.3493 0.2755

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