GENERAL INFO

Title: 000117865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 17 N 1 O 2
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: -1509.16519236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5687 -9.1391 -0.0028 9.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3470 -186.6595 -220.8110 -18.8323 -0.0408 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1509.16519410 Eh
Zero-point correction 0.404039 Eh
Thermal correction to Energy 0.429396 Eh
Thermal correction to Enthalpy 0.430341 Eh
Thermal correction to Gibbs Free Energy 0.349514 Eh
Sum of electronic and zero-point Energies -1508.761155 Eh
Sum of electronic and thermal Energies -1508.735798 Eh
Sum of electronic and thermal Enthalpies -1508.734853 Eh
Sum of electronic and thermal Free Energies -1508.815680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6433 -9.1097 0.0028 9.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3995 -187.2786 -220.8107 18.2588 -0.0416 -0.0032

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