GENERAL INFO

Title: 000085965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 N 1 O 1
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: -1168.68757316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3427 -0.8566 -0.5228 1.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5899 -161.1093 -167.2265 -6.7065 -3.6362 14.3443

JOB |

Energies

Energy Value Units
SCF Done: -1168.68757410 Eh
Zero-point correction 0.374265 Eh
Thermal correction to Energy 0.396947 Eh
Thermal correction to Enthalpy 0.397891 Eh
Thermal correction to Gibbs Free Energy 0.318870 Eh
Sum of electronic and zero-point Energies -1168.313309 Eh
Sum of electronic and thermal Energies -1168.290627 Eh
Sum of electronic and thermal Enthalpies -1168.289683 Eh
Sum of electronic and thermal Free Energies -1168.368704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3392 1.0027 0.1096 1.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5234 -149.6016 -178.8231 -7.4866 -1.0134 -0.8709

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