GENERAL INFO

Title: 000153791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 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: -1390.45076211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8412 -3.8989 0.5085 4.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2389 -174.8782 -179.2063 -15.2530 -1.0716 3.4336

JOB |

Energies

Energy Value Units
SCF Done: -1390.45080373 Eh
Zero-point correction 0.400300 Eh
Thermal correction to Energy 0.427397 Eh
Thermal correction to Enthalpy 0.428341 Eh
Thermal correction to Gibbs Free Energy 0.336701 Eh
Sum of electronic and zero-point Energies -1390.050503 Eh
Sum of electronic and thermal Energies -1390.023407 Eh
Sum of electronic and thermal Enthalpies -1390.022463 Eh
Sum of electronic and thermal Free Energies -1390.114103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6554 3.4325 0.1497 4.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9885 -180.7853 -178.4443 -10.2590 4.1471 -3.8446

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