GENERAL INFO

Title: 000098052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 2 O 3
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: -1260.12088435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5835 0.0000 -1.1123 3.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4799 -150.9517 -158.9490 3.3812 5.2702 -9.3535

JOB |

Energies

Energy Value Units
SCF Done: -1260.12087092 Eh
Zero-point correction 0.381469 Eh
Thermal correction to Energy 0.406036 Eh
Thermal correction to Enthalpy 0.406980 Eh
Thermal correction to Gibbs Free Energy 0.324131 Eh
Sum of electronic and zero-point Energies -1259.739402 Eh
Sum of electronic and thermal Energies -1259.714835 Eh
Sum of electronic and thermal Enthalpies -1259.713891 Eh
Sum of electronic and thermal Free Energies -1259.796740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5396 -0.2246 -1.2252 3.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8579 -150.4280 -158.4678 3.9750 6.6719 -8.8627

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