GENERAL INFO

Title: 000208293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 N 1 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: -1318.93746061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4285 -2.8267 -0.6432 3.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2863 -168.3656 -170.6494 -11.5935 7.5914 -4.2239

JOB |

Energies

Energy Value Units
SCF Done: -1318.93756476 Eh
Zero-point correction 0.381268 Eh
Thermal correction to Energy 0.406099 Eh
Thermal correction to Enthalpy 0.407043 Eh
Thermal correction to Gibbs Free Energy 0.325413 Eh
Sum of electronic and zero-point Energies -1318.556296 Eh
Sum of electronic and thermal Energies -1318.531466 Eh
Sum of electronic and thermal Enthalpies -1318.530522 Eh
Sum of electronic and thermal Free Energies -1318.612151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9957 -0.0443 2.3080 3.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5314 -172.7400 -173.9437 -0.2021 1.3413 -0.1133

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