GENERAL INFO

Title: 000161108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 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: -1258.80758280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7527 -1.4573 -1.2729 2.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2005 -162.7926 -164.8846 17.5553 0.9463 -0.8708

JOB |

Energies

Energy Value Units
SCF Done: -1258.80749393 Eh
Zero-point correction 0.356845 Eh
Thermal correction to Energy 0.379620 Eh
Thermal correction to Enthalpy 0.380564 Eh
Thermal correction to Gibbs Free Energy 0.301493 Eh
Sum of electronic and zero-point Energies -1258.450649 Eh
Sum of electronic and thermal Energies -1258.427874 Eh
Sum of electronic and thermal Enthalpies -1258.426930 Eh
Sum of electronic and thermal Free Energies -1258.506001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7784 -1.6874 0.9256 2.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6789 -163.6184 -164.1677 -16.7212 -2.7798 0.8875

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