GENERAL INFO

Title: 000115841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 3 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: -1388.11610860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1442 -3.7722 2.9448 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0604 -162.5474 -178.3130 -2.9449 3.1409 -2.5782

JOB |

Energies

Energy Value Units
SCF Done: -1388.11609214 Eh
Zero-point correction 0.354361 Eh
Thermal correction to Energy 0.380340 Eh
Thermal correction to Enthalpy 0.381285 Eh
Thermal correction to Gibbs Free Energy 0.296471 Eh
Sum of electronic and zero-point Energies -1387.761731 Eh
Sum of electronic and thermal Energies -1387.735752 Eh
Sum of electronic and thermal Enthalpies -1387.734808 Eh
Sum of electronic and thermal Free Energies -1387.819621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6044 2.9650 2.3901 5.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1744 -162.5518 -177.9472 4.3232 -1.2589 2.6226

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