GENERAL INFO

Title: 000113003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1094.15540100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2375 -0.0016 0.0232 6.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5437 -93.6019 -166.0641 0.0228 2.7074 -0.0398

JOB |

Energies

Energy Value Units
SCF Done: -1094.15540060 Eh
Zero-point correction 0.397167 Eh
Thermal correction to Energy 0.418904 Eh
Thermal correction to Enthalpy 0.419848 Eh
Thermal correction to Gibbs Free Energy 0.345139 Eh
Sum of electronic and zero-point Energies -1093.758233 Eh
Sum of electronic and thermal Energies -1093.736497 Eh
Sum of electronic and thermal Enthalpies -1093.735553 Eh
Sum of electronic and thermal Free Energies -1093.810262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6171 -0.0003 0.0531 5.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0368 -93.6019 -166.1017 0.0012 1.4406 -0.0403

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