GENERAL INFO

Title: 000278714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H21NO4
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: -1433.42079061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4263 3.7261 1.3122 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5546 -166.2728 -180.3310 -15.3688 -7.3745 1.0933

JOB |

Energies

Energy Value Units
SCF Done: -1433.42080828 Eh
Zero-point correction 0.414725 Eh
Thermal correction to Energy 0.441928 Eh
Thermal correction to Enthalpy 0.442872 Eh
Thermal correction to Gibbs Free Energy 0.356884 Eh
Sum of electronic and zero-point Energies -1433.006084 Eh
Sum of electronic and thermal Energies -1432.978881 Eh
Sum of electronic and thermal Enthalpies -1432.977936 Eh
Sum of electronic and thermal Free Energies -1433.063925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6987 3.8408 0.0848 4.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3448 -169.8027 -179.2558 -17.0842 -2.2640 -2.6851

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