GENERAL INFO

Title: 000087214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 21 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: -1245.95235420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9932 -0.0061 0.0157 10.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4457 -147.9422 -174.6994 -0.0397 0.0757 2.9472

JOB |

Energies

Energy Value Units
SCF Done: -1245.95236858 Eh
Zero-point correction 0.407036 Eh
Thermal correction to Energy 0.431707 Eh
Thermal correction to Enthalpy 0.432651 Eh
Thermal correction to Gibbs Free Energy 0.350696 Eh
Sum of electronic and zero-point Energies -1245.545332 Eh
Sum of electronic and thermal Energies -1245.520662 Eh
Sum of electronic and thermal Enthalpies -1245.519718 Eh
Sum of electronic and thermal Free Energies -1245.601673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9934 0.0000 -0.0007 10.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4086 -147.8035 -174.8369 0.0008 0.0088 -2.2319

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