GENERAL INFO

Title: 000170413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 23 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: -1247.20048129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2026 -1.1876 0.5783 1.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3649 -168.8151 -183.7612 -6.4178 3.5569 -12.5795

JOB |

Energies

Energy Value Units
SCF Done: -1247.20046729 Eh
Zero-point correction 0.428052 Eh
Thermal correction to Energy 0.453837 Eh
Thermal correction to Enthalpy 0.454781 Eh
Thermal correction to Gibbs Free Energy 0.367853 Eh
Sum of electronic and zero-point Energies -1246.772415 Eh
Sum of electronic and thermal Energies -1246.746630 Eh
Sum of electronic and thermal Enthalpies -1246.745686 Eh
Sum of electronic and thermal Free Energies -1246.832614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1976 1.3216 -0.0168 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2741 -161.8396 -190.8393 -7.0894 -0.4829 1.5898

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