GENERAL INFO

Title: 000261084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H23NO
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: -1247.18325835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2649 3.1910 -0.5918 3.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3408 -166.2767 -176.5136 -6.7958 3.6728 -4.0018

JOB |

Energies

Energy Value Units
SCF Done: -1247.18324660 Eh
Zero-point correction 0.429289 Eh
Thermal correction to Energy 0.455007 Eh
Thermal correction to Enthalpy 0.455951 Eh
Thermal correction to Gibbs Free Energy 0.369644 Eh
Sum of electronic and zero-point Energies -1246.753958 Eh
Sum of electronic and thermal Energies -1246.728239 Eh
Sum of electronic and thermal Enthalpies -1246.727295 Eh
Sum of electronic and thermal Free Energies -1246.813602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6508 -2.9225 0.3111 3.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0861 -163.6838 -177.3242 7.3529 -2.3619 -3.0435

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